Information card for entry 7227402

Structure parameters

• Formula: C13 H22 N O7 P
• Calculated formula: C13 H22 N O7 P
• SMILES: c1(c(cc(cc1C(C)C)N(=O)=O)C(C)C)OP(=O)(O)O.CO
• Title of publication: Five different pseudo-polymorphs of 4-aminoarylphosphate: supramolecular aggregation in organophosphates
• Authors of publication: Sharma, Kamna; Kalita, Alok Ch.; Murugavel, Ramaswamy
• Journal of publication: CrystEngComm
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 7
• Pages of publication: 1058
• a: 14.0712 ± 0.0003 Å
• b: 7.6213 ± 0.0002 Å
• c: 15.6474 ± 0.0004 Å
• α: 90°
• β: 109.97 ± 0.002°
• γ: 90°
• Cell volume: 1577.14 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.04
• Residual factor for significantly intense reflections: 0.037
• Weighted residual factors for significantly intense reflections: 0.0985
• Weighted residual factors for all reflections included in the refinement: 0.1006
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No