Information card for entry 2015313

Structure parameters

• Chemical name: dimethylammonium hydrogen diphenyldiphosphonate
• Formula: C28 H38 N2 O10 P4
• Calculated formula: C14 H19 N O5 P2
• SMILES: P(=O)(OP(=O)(O)c1ccccc1)([O-])c1ccccc1.[NH2+](C)C
• Title of publication: Symmetric hydrogen bonding in dimethylammonium hydrogen diphenyldiphosphonate
• Authors of publication: Courtney, Brandy H.; Juma, Booker W. O.; Watkins, Steven F.; Fronczek, Frank R.; Stanley, George G.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 5
• Pages of publication: o268 - o270
• a: 13.11 ± 0.003 Å
• b: 13.11 ± 0.003 Å
• c: 38.751 ± 0.008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6660 ± 3 ų
• Cell temperature: 102 K
• Ambient diffraction temperature: 102 K
• Number of distinct elements: 5
• Space group number: 110
• Hermann-Mauguin space group symbol: I 41 c d
• Hall space group symbol: I 4bw -2c
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes