Information card for entry 7227406

Structure parameters

• Formula: C15 H28 N O5 P S
• Calculated formula: C15 H28 N O5 P S
• SMILES: c1(c(cc(cc1C(C)C)[NH3+])C(C)C)OP(=O)(OC)[O-].CS(C)=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: 8.163 ± 0.0008 Å
• b: 21.2184 ± 0.0019 Å
• c: 11.3124 ± 0.001 Å
• α: 90°
• β: 102.267 ± 0.009°
• γ: 90°
• Cell volume: 1914.6 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• 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: 0.1457
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.1893
• Weighted residual factors for all reflections included in the refinement: 0.2271
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No