Information card for entry 2013168

Structure parameters

• Formula: C8 H21 N O7 P2
• Calculated formula: C8 H21 N O7 P2
• SMILES: C([NH2+]C1CCCCCC1)(P(=O)([O-])O)P(=O)([O-])O.[OH3+]
• Title of publication: Hydronium (cycloheptylammonio)methylene-1,1-bisphosphonate (hydronium incadronate)
• Authors of publication: Van Brussel, Erin M.; Gossman, William L.; Wilson, Scott R.; Oldfield, Eric
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2003
• Journal volume: 59
• Journal issue: 2
• Pages of publication: o93 - o94
• a: 14.144 ± 0.005 Å
• b: 10.907 ± 0.003 Å
• c: 9.052 ± 0.003 Å
• α: 90°
• β: 104.196 ± 0.005°
• γ: 90°
• Cell volume: 1353.8 ± 0.8 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 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: 0.0935
• Residual factor for significantly intense reflections: 0.0578
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1622
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes