Information card for entry 7225062

Structure parameters

• Formula: C22 H40 N2 O12 P4
• Calculated formula: C22 H40 N2 O12 P4
• SMILES: C(CCCCCP(=O)(O)O)P(=O)([O-])O.c1cc(cc[nH+]1)c1cc[nH+]cc1.C(CCCCCP(=O)(O)O)P(=O)([O-])O
• Title of publication: A detailed comparative structural study of the hydrogen bonded networks in solids, obtained by the reaction of 4,4′-bipyridine and varied alkane-α,ω-diphosphonic acids
• Authors of publication: van Megen, M.; Frank, W.; Reiss, G. J.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 20
• Pages of publication: 3574
• a: 19.5429 ± 0.0008 Å
• b: 4.7197 ± 0.0001 Å
• c: 17.2626 ± 0.0007 Å
• α: 90°
• β: 114.668 ± 0.005°
• γ: 90°
• Cell volume: 1446.94 ± 0.11 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 5
• 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: 0.0353
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.306
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No