Information card for entry 7227401

Structure parameters

• Formula: C13 H20 N O6 P
• Calculated formula: C13 H20 N O6 P
• SMILES: c1(c(cc(cc1C(C)C)N(=O)=O)C(C)C)O[P](=O)(OC)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: 8.9355 ± 0.0003 Å
• b: 9.377 ± 0.0003 Å
• c: 9.3907 ± 0.0002 Å
• α: 93.415 ± 0.002°
• β: 92.982 ± 0.002°
• γ: 103.905 ± 0.003°
• Cell volume: 760.63 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0332
• Residual factor for significantly intense reflections: 0.0318
• Weighted residual factors for significantly intense reflections: 0.087
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No