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2,2'-Imino-diethanaminium 2,2'-(disulfanyldi-yl)dibenzoate dihydrate.

Broker GA, Tiekink ER - Acta Crystallogr Sect E Struct Rep Online (2010)

Bottom Line: In the title hydrated salt, C(4)H(15)N(3) (2+)·C(14)H(8)O(4)S(2) (-)·2H(2)O, the dication (with both terminal -NH(2) groups protonated) adopts a U-shaped conformation, the N(amine)-C-C-N(aza-nium) torsion angles being 57.9 (6) and 60.3 (6)°.In the crystal, a chain in the a-axis direction mediated by water-carboxyl-ate O-H⋯O hydrogen bonds through a sequence of alternating 12-membered {⋯OCO⋯HOH}(2) and eight-membered {⋯O⋯HOH}(2) synthons occurs, which involves only one of the carboxyl-ate residues.The second carboxyl-ate residue participates in N-H⋯O hydrogen bonding, generating a three-dimensional network, along with aza-nium-water N-H⋯O hydrogen bonds.

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ABSTRACT
In the title hydrated salt, C(4)H(15)N(3) (2+)·C(14)H(8)O(4)S(2) (-)·2H(2)O, the dication (with both terminal -NH(2) groups protonated) adopts a U-shaped conformation, the N(amine)-C-C-N(aza-nium) torsion angles being 57.9 (6) and 60.3 (6)°. The dianion is twisted: the central C-S-S-C torsion angle is 81.3 (2)° and the dihedral angle between the benzene rings is 85.4 (3)°. In the crystal, a chain in the a-axis direction mediated by water-carboxyl-ate O-H⋯O hydrogen bonds through a sequence of alternating 12-membered {⋯OCO⋯HOH}(2) and eight-membered {⋯O⋯HOH}(2) synthons occurs, which involves only one of the carboxyl-ate residues. The second carboxyl-ate residue participates in N-H⋯O hydrogen bonding, generating a three-dimensional network, along with aza-nium-water N-H⋯O hydrogen bonds.

No MeSH data available.


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Molecular structure of the anion in (I) showing displacement ellipsoids at the 70% probability level.
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Fap2: Molecular structure of the anion in (I) showing displacement ellipsoids at the 70% probability level.


2,2'-Imino-diethanaminium 2,2'-(disulfanyldi-yl)dibenzoate dihydrate.

Broker GA, Tiekink ER - Acta Crystallogr Sect E Struct Rep Online (2010)

Molecular structure of the anion in (I) showing displacement ellipsoids at the 70% probability level.
© Copyright Policy - open-access
Related In: Results  -  Collection

License
Show All Figures
getmorefigures.php?uid=PMC2983751&req=5

Fap2: Molecular structure of the anion in (I) showing displacement ellipsoids at the 70% probability level.
Bottom Line: In the title hydrated salt, C(4)H(15)N(3) (2+)·C(14)H(8)O(4)S(2) (-)·2H(2)O, the dication (with both terminal -NH(2) groups protonated) adopts a U-shaped conformation, the N(amine)-C-C-N(aza-nium) torsion angles being 57.9 (6) and 60.3 (6)°.In the crystal, a chain in the a-axis direction mediated by water-carboxyl-ate O-H⋯O hydrogen bonds through a sequence of alternating 12-membered {⋯OCO⋯HOH}(2) and eight-membered {⋯O⋯HOH}(2) synthons occurs, which involves only one of the carboxyl-ate residues.The second carboxyl-ate residue participates in N-H⋯O hydrogen bonding, generating a three-dimensional network, along with aza-nium-water N-H⋯O hydrogen bonds.

View Article: PubMed Central - HTML - PubMed

ABSTRACT
In the title hydrated salt, C(4)H(15)N(3) (2+)·C(14)H(8)O(4)S(2) (-)·2H(2)O, the dication (with both terminal -NH(2) groups protonated) adopts a U-shaped conformation, the N(amine)-C-C-N(aza-nium) torsion angles being 57.9 (6) and 60.3 (6)°. The dianion is twisted: the central C-S-S-C torsion angle is 81.3 (2)° and the dihedral angle between the benzene rings is 85.4 (3)°. In the crystal, a chain in the a-axis direction mediated by water-carboxyl-ate O-H⋯O hydrogen bonds through a sequence of alternating 12-membered {⋯OCO⋯HOH}(2) and eight-membered {⋯O⋯HOH}(2) synthons occurs, which involves only one of the carboxyl-ate residues. The second carboxyl-ate residue participates in N-H⋯O hydrogen bonding, generating a three-dimensional network, along with aza-nium-water N-H⋯O hydrogen bonds.

No MeSH data available.


Related in: MedlinePlus