Information card for entry 4505094

Structure parameters

• Formula: C16 H23 N2 O12 P3
• Calculated formula: C16 H23 N2 O12 P3
• SMILES: P(=O)(O)([O-])c1cc(P(=O)(O)[O-])cc(P(=O)([O-])O)c1.O.[OH3+].O.[nH+]1ccc(cc1)c1cc[nH+]cc1
• Title of publication: Crystal-Engineered Three-Dimensional Hydrogen-Bonding Networks Built with 1,3,5-Benzenetri(phosphonic acid) and Bipyridine Synthons
• Authors of publication: Kong, Deyuan; Clearfield, Abraham; Zoń, Jerzy
• Journal of publication: Crystal Growth & Design
• Year of publication: 2005
• Journal volume: 5
• Journal issue: 5
• Pages of publication: 1767
• a: 7.2494 ± 0.0018 Å
• b: 12.317 ± 0.003 Å
• c: 12.528 ± 0.003 Å
• α: 84.392 ± 0.004°
• β: 77.085 ± 0.004°
• γ: 85.179 ± 0.004°
• Cell volume: 1082.9 ± 0.5 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0783
• Residual factor for significantly intense reflections: 0.0674
• Weighted residual factors for significantly intense reflections: 0.1696
• Weighted residual factors for all reflections included in the refinement: 0.1845
• Goodness-of-fit parameter for all reflections included in the refinement: 1.132
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No