Information card for entry 4103754

Structure parameters

• Common name: NH4Hog.2H2O
• Formula: C6 H13 N3 O7
• Calculated formula: C6 H13 N3 O7
• SMILES: O=C(NCC(=O)[O-])C(=O)NCC(=O)O.[NH4+].O
• 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: 4.4968 ± 0.0007 Å
• b: 10.4078 ± 0.0016 Å
• c: 11.821 ± 0.0018 Å
• α: 70.645 ± 0.002°
• β: 85.722 ± 0.003°
• γ: 84.971 ± 0.003°
• Cell volume: 519.36 ± 0.14 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0822
• Residual factor for significantly intense reflections: 0.0626
• Weighted residual factors for significantly intense reflections: 0.1757
• Weighted residual factors for all reflections included in the refinement: 0.1985
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No