Information card for entry 7229060

Structure parameters

• Formula: C7 H29 N3 O10 P2
• Calculated formula: C7 H29 N3 O10 P2
• SMILES: P(=O)([O-])([O-])C(P(=O)([O-])O)(O)CCC[NH3+].O.O.O.[NH2+](C)CC[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: 6.5601 ± 0.0002 Å
• b: 14.3307 ± 0.0004 Å
• c: 17.7022 ± 0.0005 Å
• α: 90°
• β: 91.825 ± 0.002°
• γ: 90°
• Cell volume: 1663.35 ± 0.08 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.048
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0889
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No