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Crystal structure of bis-(3-bromo-mesit-yl)(quino-lin-1-ium-8-yl)boron(III) tribromide.

Son J, Tamang SR, Hoefelmeyer JD - Acta Crystallogr E Crystallogr Commun (2015)

Bottom Line: The mol-ecule was prepared on combination of 3:1 Br2 and dimesit-yl(quinolin-8-yl)borane in hexa-nes.The refinement of the structure indicated a degree of 'over-bromination' (beyond two bromine atoms) for the cation.There are two tribromide ions in the asymmetric unit, both completed by crystallographic inversion symmetry.

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Affiliation: Department of Chemistry, University of South Dakota, 414 E. Clark St, Vermillion, SD 57069, USA.

ABSTRACT
The title compound, C27H26.82BBr2.18N(+)·Br3 (-), is a cationic tri-aryl-borane isolated as its tribromide salt. The aryl substituents include a protonated 8-quinolyl group and two 3-bromo-mesityl groups. The mol-ecule was prepared on combination of 3:1 Br2 and dimesit-yl(quinolin-8-yl)borane in hexa-nes. The refinement of the structure indicated a degree of 'over-bromination' (beyond two bromine atoms) for the cation. There are two tribromide ions in the asymmetric unit, both completed by crystallographic inversion symmetry.

No MeSH data available.


The mol­ecular structure of the title compound. Hydrogen atoms are omitted for clarity. Displacement ellipsoids are shown at the 30% probability level. [Symmetry codes: (i) 1 − x,1 − y,1 − z; (ii) 1 + x, y, z.]
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fig1: The mol­ecular structure of the title compound. Hydrogen atoms are omitted for clarity. Displacement ellipsoids are shown at the 30% probability level. [Symmetry codes: (i) 1 − x,1 − y,1 − z; (ii) 1 + x, y, z.]

Mentions: The title compound crystallizes in the space group P, and contains one cation and two half tribromide ions (completed by inversion symmetry) in the asymmetric unit. The cation (Fig. 1 ▸) features a planar three-coordinate tri­aryl­borane with two 3-bromo­mesityl groups and an 8-quinolyl group. The nitro­gen atom is protonated and the positive charge is balanced by the presence of a tribromide anion, Br3−. The tribromide anions are shared between asymmetric units of the crystal, such that each unit contains two halves of an anion (Br5 and Br7 lie on crystallographic inversion centers). The Br5—Br6 distance is 2.5427 (11) Å and the Br7—Br8 distance is 2.546 (2) Å. Other bond distances and angles are given on Table 1 ▸. The mesityl groups are brominated at the meta positions such that one position is nearly completely brominated while the other meta position on the same ring is brominated to a much lesser extent. The best solution was found with refined bromine occupancy at the meta positions (C10 ring: Br1 = 0.95, Br4 = 0.09 for a total Br count of 1.04 on the ring; C19 ring: Br2 = 0.89, Br3 = 0.24 for a total Br count of 1.13 on the ring). The balance of electron density at the positions is accounted by partial hydrogen atoms at a reciprocal value of the bromine occupancy to give an overall formulation for the cation of C27H26.82BBr2.18N+.


Crystal structure of bis-(3-bromo-mesit-yl)(quino-lin-1-ium-8-yl)boron(III) tribromide.

Son J, Tamang SR, Hoefelmeyer JD - Acta Crystallogr E Crystallogr Commun (2015)

The mol­ecular structure of the title compound. Hydrogen atoms are omitted for clarity. Displacement ellipsoids are shown at the 30% probability level. [Symmetry codes: (i) 1 − x,1 − y,1 − z; (ii) 1 + x, y, z.]
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC4555423&req=5

fig1: The mol­ecular structure of the title compound. Hydrogen atoms are omitted for clarity. Displacement ellipsoids are shown at the 30% probability level. [Symmetry codes: (i) 1 − x,1 − y,1 − z; (ii) 1 + x, y, z.]
Mentions: The title compound crystallizes in the space group P, and contains one cation and two half tribromide ions (completed by inversion symmetry) in the asymmetric unit. The cation (Fig. 1 ▸) features a planar three-coordinate tri­aryl­borane with two 3-bromo­mesityl groups and an 8-quinolyl group. The nitro­gen atom is protonated and the positive charge is balanced by the presence of a tribromide anion, Br3−. The tribromide anions are shared between asymmetric units of the crystal, such that each unit contains two halves of an anion (Br5 and Br7 lie on crystallographic inversion centers). The Br5—Br6 distance is 2.5427 (11) Å and the Br7—Br8 distance is 2.546 (2) Å. Other bond distances and angles are given on Table 1 ▸. The mesityl groups are brominated at the meta positions such that one position is nearly completely brominated while the other meta position on the same ring is brominated to a much lesser extent. The best solution was found with refined bromine occupancy at the meta positions (C10 ring: Br1 = 0.95, Br4 = 0.09 for a total Br count of 1.04 on the ring; C19 ring: Br2 = 0.89, Br3 = 0.24 for a total Br count of 1.13 on the ring). The balance of electron density at the positions is accounted by partial hydrogen atoms at a reciprocal value of the bromine occupancy to give an overall formulation for the cation of C27H26.82BBr2.18N+.

Bottom Line: The mol-ecule was prepared on combination of 3:1 Br2 and dimesit-yl(quinolin-8-yl)borane in hexa-nes.The refinement of the structure indicated a degree of 'over-bromination' (beyond two bromine atoms) for the cation.There are two tribromide ions in the asymmetric unit, both completed by crystallographic inversion symmetry.

View Article: PubMed Central - HTML - PubMed

Affiliation: Department of Chemistry, University of South Dakota, 414 E. Clark St, Vermillion, SD 57069, USA.

ABSTRACT
The title compound, C27H26.82BBr2.18N(+)·Br3 (-), is a cationic tri-aryl-borane isolated as its tribromide salt. The aryl substituents include a protonated 8-quinolyl group and two 3-bromo-mesityl groups. The mol-ecule was prepared on combination of 3:1 Br2 and dimesit-yl(quinolin-8-yl)borane in hexa-nes. The refinement of the structure indicated a degree of 'over-bromination' (beyond two bromine atoms) for the cation. There are two tribromide ions in the asymmetric unit, both completed by crystallographic inversion symmetry.

No MeSH data available.