Information card for entry 7229066

Structure parameters

• Formula: C10 H33 N3 O10 P2
• Calculated formula: C10 H33 N3 O10 P2
• SMILES: P(=O)([O-])([O-])C(P(=O)(O)[O-])(O)CCC[NH3+].O.O.O.[NH3+][C@H]1CCCC[C@@H]1[NH3+].P(=O)([O-])([O-])C(P(=O)(O)[O-])(O)CCC[NH3+].O.O.O.[NH3+][C@@H]1CCCC[C@H]1[NH3+]
• Title of publication: Recurrent supramolecular scenarios within complex 3-D hydrogen bond networks derived from organic ammonium salts of (4-amino-1-hydroxybutylidine)-1,1-bisphosphonic acid.
• Authors of publication: Forsyth, Craig M.; Deacon, Glen B.; Junk, Peter Courtney; Greenhill, Neil B.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.0822 ± 0.0006 Å
• b: 16.2842 ± 0.001 Å
• c: 16.4233 ± 0.001 Å
• α: 89.909 ± 0.005°
• β: 82.523 ± 0.006°
• γ: 87.458 ± 0.006°
• Cell volume: 1876.1 ± 0.2 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0862
• Residual factor for significantly intense reflections: 0.0518
• Weighted residual factors for significantly intense reflections: 0.116
• Weighted residual factors for all reflections included in the refinement: 0.1253
• Goodness-of-fit parameter for all reflections included in the refinement: 0.933
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No