Information card for entry 7227400

Structure parameters

• Formula: C24 H30 N3 O5 P
• Calculated formula: C24 H30 N3 O5 P
• SMILES: P(=O)(Oc1c(cc([NH3+])cc1C(C)C)C(C)C)(O)[O-].n1c2c3ncccc3ccc2ccc1.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: 10.5437 ± 0.0003 Å
• b: 10.6658 ± 0.0004 Å
• c: 11.1228 ± 0.0004 Å
• α: 86.656 ± 0.003°
• β: 71.241 ± 0.003°
• γ: 82.672 ± 0.003°
• Cell volume: 1174.52 ± 0.07 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: 0.0833
• Residual factor for significantly intense reflections: 0.0751
• Weighted residual factors for significantly intense reflections: 0.1925
• Weighted residual factors for all reflections included in the refinement: 0.2047
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No