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Crystal structure of 4,4'-diethynylbiphen-yl.

Tagg T, McAdam CJ, Robinson BH, Simpson J - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The title compound, C16H10, crystallizes with four unique mol-ecules, designated 1-4, in the asymmetric unit of the monoclinic unit cell.None of the mol-ecules is planar, with the benzene rings of mol-ecules 1-4 inclined to one another at angles of 42.41 (4), 24.07 (6), 42.59 (4) and 46.88 (4)°, respectively.In the crystal, weak C-H⋯π(ring) interactions, augmented by even weaker C C-H⋯π(alkyne) contacts, generate a three-dimensional network structure with inter-linked columns of mol-ecules formed along the c-axis direction.

View Article: PubMed Central - HTML - PubMed

Affiliation: School of Fundamental Science, Universiti Malaysia Terengganu, 21030 Kuala Terengganu, Malaysia.

ABSTRACT
The title compound, C16H10, crystallizes with four unique mol-ecules, designated 1-4, in the asymmetric unit of the monoclinic unit cell. None of the mol-ecules is planar, with the benzene rings of mol-ecules 1-4 inclined to one another at angles of 42.41 (4), 24.07 (6), 42.59 (4) and 46.88 (4)°, respectively. In the crystal, weak C-H⋯π(ring) interactions, augmented by even weaker C C-H⋯π(alkyne) contacts, generate a three-dimensional network structure with inter-linked columns of mol-ecules formed along the c-axis direction.

No MeSH data available.


The asymmetric unit of (I), showing the numbering schemes for the four unique mol­ecules designated as types 1–4 with the types discriminated by the leading characters in the atom labels.
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fig1: The asymmetric unit of (I), showing the numbering schemes for the four unique mol­ecules designated as types 1–4 with the types discriminated by the leading characters in the atom labels.

Mentions: The title compound, (I), crystallizes with four unique mol­ecules in the asymmetric unit, identified by the leading digits 1–4 in the numbering schemes, Fig. 1 ▸. Each mol­ecule comprises a central biphenyl ring system symmetrically substituted at the 4 and 4′ positions by terminal alkyne units. None of the mol­ecules is planar, with the two benzene rings of each mol­ecule inclined to one another at angles of 42.41 (4), 24.07 (6), 42.59 (4) and 46.88 (4)° for mol­ecules 1–4, respectively. Bond distances and angles in the biphenyl ring systems are not unusual and compare well, both inter­nally, over the four unique mol­ecules, and with those observed in related systems (see for example: O’Brien et al., 2010 ▸, Butler et al., 2008 ▸; Muller, et al., 2006 ▸, Nitsche et al., 2003 ▸). The Cn4—Cn7 and Cn4′—Cn7′ distances (n = 1–4) [mean 1.445 (2) Å] are generally somewhat long, enough indeed to raise alerts in the checkCIF procedure. However analysis in Vista (Groom & Allen, 2014 ▸) of comparable values for eight other biphenyl systems, with terminal alkyne functions in the 4-position, provides a mean value of 1.442 (16) Å, not at all dissimilar to the values observed here (see for example: Langley et al., 1998 ▸; Mague et al., 1997 ▸; McAdam et al., 2010 ▸; Laliberté et al., 2006 ▸). The C C distances are also generally reasonable, with the exception of C27′—C28′, 1.130 (2) Å, which is unusually short compared to more typical C C distances of 1.181 (14) Å (Allen et al. 1987 ▸). There is no obvious explanation for this, except to note that the adjacent C27′—C24′ distance 1.4507 (19) Å is the longest of those reported here.


Crystal structure of 4,4'-diethynylbiphen-yl.

Tagg T, McAdam CJ, Robinson BH, Simpson J - Acta Crystallogr E Crystallogr Commun (2015)

The asymmetric unit of (I), showing the numbering schemes for the four unique mol­ecules designated as types 1–4 with the types discriminated by the leading characters in the atom labels.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4518938&req=5

fig1: The asymmetric unit of (I), showing the numbering schemes for the four unique mol­ecules designated as types 1–4 with the types discriminated by the leading characters in the atom labels.
Mentions: The title compound, (I), crystallizes with four unique mol­ecules in the asymmetric unit, identified by the leading digits 1–4 in the numbering schemes, Fig. 1 ▸. Each mol­ecule comprises a central biphenyl ring system symmetrically substituted at the 4 and 4′ positions by terminal alkyne units. None of the mol­ecules is planar, with the two benzene rings of each mol­ecule inclined to one another at angles of 42.41 (4), 24.07 (6), 42.59 (4) and 46.88 (4)° for mol­ecules 1–4, respectively. Bond distances and angles in the biphenyl ring systems are not unusual and compare well, both inter­nally, over the four unique mol­ecules, and with those observed in related systems (see for example: O’Brien et al., 2010 ▸, Butler et al., 2008 ▸; Muller, et al., 2006 ▸, Nitsche et al., 2003 ▸). The Cn4—Cn7 and Cn4′—Cn7′ distances (n = 1–4) [mean 1.445 (2) Å] are generally somewhat long, enough indeed to raise alerts in the checkCIF procedure. However analysis in Vista (Groom & Allen, 2014 ▸) of comparable values for eight other biphenyl systems, with terminal alkyne functions in the 4-position, provides a mean value of 1.442 (16) Å, not at all dissimilar to the values observed here (see for example: Langley et al., 1998 ▸; Mague et al., 1997 ▸; McAdam et al., 2010 ▸; Laliberté et al., 2006 ▸). The C C distances are also generally reasonable, with the exception of C27′—C28′, 1.130 (2) Å, which is unusually short compared to more typical C C distances of 1.181 (14) Å (Allen et al. 1987 ▸). There is no obvious explanation for this, except to note that the adjacent C27′—C24′ distance 1.4507 (19) Å is the longest of those reported here.

Bottom Line: The title compound, C16H10, crystallizes with four unique mol-ecules, designated 1-4, in the asymmetric unit of the monoclinic unit cell.None of the mol-ecules is planar, with the benzene rings of mol-ecules 1-4 inclined to one another at angles of 42.41 (4), 24.07 (6), 42.59 (4) and 46.88 (4)°, respectively.In the crystal, weak C-H⋯π(ring) interactions, augmented by even weaker C C-H⋯π(alkyne) contacts, generate a three-dimensional network structure with inter-linked columns of mol-ecules formed along the c-axis direction.

View Article: PubMed Central - HTML - PubMed

Affiliation: School of Fundamental Science, Universiti Malaysia Terengganu, 21030 Kuala Terengganu, Malaysia.

ABSTRACT
The title compound, C16H10, crystallizes with four unique mol-ecules, designated 1-4, in the asymmetric unit of the monoclinic unit cell. None of the mol-ecules is planar, with the benzene rings of mol-ecules 1-4 inclined to one another at angles of 42.41 (4), 24.07 (6), 42.59 (4) and 46.88 (4)°, respectively. In the crystal, weak C-H⋯π(ring) interactions, augmented by even weaker C C-H⋯π(alkyne) contacts, generate a three-dimensional network structure with inter-linked columns of mol-ecules formed along the c-axis direction.

No MeSH data available.