Information card for entry 4509325

Structure parameters

• Formula: C4 H23 N3 O9 P2
• Calculated formula: C4 H23 N3 O9 P2
• SMILES: C(C)([NH3+])(P(=O)([O-])O)P(=O)([O-])[O-].C(C[NH3+])[NH3+].O.O.O
• Title of publication: A Novel Supramolecular Resin Based On an Organic Acid−Base Compound
• Authors of publication: Chen, Shuo-ping; Pan, Ling-ling; Yuan, Yi-xuan; Shi, Xi-xi; Yuan, Liang-jie
• Journal of publication: Crystal Growth & Design
• Year of publication: 2009
• Journal volume: 9
• Journal issue: 6
• Pages of publication: 2668
• a: 7.1271 ± 0.0007 Å
• b: 10.2782 ± 0.001 Å
• c: 18.0061 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1319 ± 0.2 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.1193
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No