Information card for entry 4103760

Structure parameters

• Common name: (hexylNH3)2Hog
• Formula: C12 H23 N3 O6
• Calculated formula: C12 H23 N3 O6
• SMILES: O=C(NCC(=O)[O-])C(=O)NCC(=O)O.[NH3+]CCCCCC
• Title of publication: Weak Interactions Dominating the Supramolecular Self-Assembly in a Salt: A Designed Single-Crystal-to-Single-Crystal Topochemical Polymerization of a Terminal Aryldiacetylene
• Authors of publication: Zhong Li; Frank W. Fowler; Joseph W. Lauher
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 634 - 643
• a: 4.994 ± 0.003 Å
• b: 16.209 ± 0.011 Å
• c: 20.341 ± 0.014 Å
• α: 90°
• β: 90.221 ± 0.013°
• γ: 90°
• Cell volume: 1646.5 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.3593
• Residual factor for significantly intense reflections: 0.0642
• Weighted residual factors for significantly intense reflections: 0.1367
• Weighted residual factors for all reflections included in the refinement: 0.2207
• Goodness-of-fit parameter for all reflections included in the refinement: 0.957
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No