Information card for entry 7229061

Structure parameters

• Formula: C10 H39 N13 O14 P2
• Calculated formula: C10 H39 N13 O14 P2
• SMILES: P(=O)([O-])([O-])C(P(=O)([O-])O)(O)CCC[NH3+].O.O.O.O.O.O.O.Nc1[nH+]c(N)nc(N)n1.Nc1nc(N)nc(N)[nH+]1
• 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: 16.4593 ± 0.0003 Å
• b: 12.5327 ± 0.0003 Å
• c: 12.4717 ± 0.0003 Å
• α: 90°
• β: 91.612 ± 0.002°
• γ: 90°
• Cell volume: 2571.64 ± 0.1 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: 0.0383
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No