Information card for entry 4103755

Structure parameters

• Common name: (methylNH3)2og.2H2O
• Formula: C8 H22 N4 O8
• Calculated formula: C8 H22 N4 O8
• SMILES: O=C(CNC(=O)C(=O)NCC(=O)[O-])[O-].[NH3+]C.O.[NH3+]C.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: 13.9089 ± 0.0016 Å
• b: 7.685 ± 0.0009 Å
• c: 14.2279 ± 0.0016 Å
• α: 90°
• β: 97.758 ± 0.002°
• γ: 90°
• Cell volume: 1506.9 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0723
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1553
• Weighted residual factors for all reflections included in the refinement: 0.1692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No