Information card for entry 2003538

Structure parameters

• Chemical name: Bis(paraphénolammonium) Diphosphate Monohydrate
• Formula: C12 H20 N2 O10 P2
• Calculated formula: C12 H22 N2 O11 P2
• SMILES: [NH3+]c1ccc(cc1)O.P(=O)(OP(=O)([O-])O)([O-])O.O.[NH3+]c1ccc(cc1)O.O
• Title of publication: Bis(<i>para</i>-phénolammonium) Diphosphate Monohydrate
• Authors of publication: Soumhi, E. H.; Jouini, T.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 6
• Pages of publication: 1213 - 1215
• a: 22.9337 ± 0.0005 Å
• b: 5.8035 ± 0.0006 Å
• c: 13.7842 ± 0.0006 Å
• α: 90°
• β: 106.816 ± 0.004°
• γ: 90°
• Cell volume: 1756.2 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0379
• Weighted residual factors for all reflections: 0.0984
• Weighted residual factors for significantly intense reflections: 0.0926
• Goodness-of-fit parameter for all reflections: 1.219
• Goodness-of-fit parameter for significantly intense reflections: 1.29
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No