Information card for entry 2241950

Structure parameters

• Chemical name: Poly[[μ~7~-dihydrogen (4,5-dicyano-1,2-phenylene)diphosphonato](oxonium)caesium]
• Formula: C8 H7 Cs N2 O7 P2
• Calculated formula: C8 H7 Cs N2 O7 P2
• SMILES: [Cs+].[O-]P(=O)(O)c1c(P(=O)([O-])O)cc(c(c1)C#N)C#N.[OH3+]
• Title of publication: Crystal structure of a compact three-dimensional metal‒organic framework based on Cs^+^ and (4,5-dicyano-1,2-phenylene)bis(phosphonic acid)
• Authors of publication: Mendes, Ricardo F.; Venkatramaiah, Nutalapati; Tomé, João P. C.; Almeida Paz, Filipe A.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2016
• Journal volume: 72
• Journal issue: 12
• Pages of publication: 1794 - 1798
• a: 7.8819 ± 0.0005 Å
• b: 24.5497 ± 0.0014 Å
• c: 7.3137 ± 0.0004 Å
• α: 90°
• β: 98.739 ± 0.002°
• γ: 90°
• Cell volume: 1398.76 ± 0.14 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.031
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0796
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.502
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes