Information card for entry 2225865

Structure parameters

• Chemical name: [1-(Carboxymethyl)cyclohexyl]methanaminium dihydrogen phosphate
• Formula: C9 H20 N O6 P
• Calculated formula: C9 H20 N O6 P
• SMILES: C1CC(CCC1)(C[NH3+])CC(=O)O.OP(=O)(O)[O-]
• Title of publication: [1-(Carboxymethyl)cyclohexyl]methanaminium dihydrogen phosphate
• Authors of publication: Razzaq, Syed Naeem; Khan, Islam Ullah; Şahin, Onur; Büyükgüngör, Orhan
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 5
• Pages of publication: o1074
• a: 10.473 ± 0.005 Å
• b: 9.269 ± 0.003 Å
• c: 26.468 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2569.4 ± 1.6 ų
• Cell temperature: 296 K
• Ambient diffraction temperature: 296 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1112
• Residual factor for significantly intense reflections: 0.0514
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes