Information card for entry 7227407

Structure parameters

• Formula: C12 H21 N O4.5 P
• Calculated formula: C12 H21 N O4.5 P
• SMILES: P(=O)(Oc1c(cc([NH3+])cc1C(C)C)C(C)C)(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: 11.778 ± 0.003 Å
• b: 14.601 ± 0.004 Å
• c: 16.488 ± 0.004 Å
• α: 90°
• β: 103.452 ± 0.004°
• γ: 90°
• Cell volume: 2757.7 ± 1.2 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0361
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0811
• Weighted residual factors for all reflections included in the refinement: 0.0837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No