Information card for entry 7227403

Structure parameters

• Formula: C14 H22 N O5 P
• Calculated formula: C14 H22 N O5 P
• SMILES: c1(c(cc(cc1C(C)C)NC(=O)C)C(C)C)OP(=O)(O)O
• 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: 10.145 ± 0.003 Å
• b: 10.145 ± 0.003 Å
• c: 31.351 ± 0.011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3226.7 ± 1.8 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 96
• Hermann-Mauguin space group symbol: P 43 21 2
• Hall space group symbol: P 4nw 2abw
• Residual factor for all reflections: 0.0613
• Residual factor for significantly intense reflections: 0.0548
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No