Information card for entry 7214104

Structure parameters

• Formula: C12 H20.66667 N O4.33333 P
• Calculated formula: C12 H19 N O4.33333 P
• SMILES: P(=O)(Oc1c(cc([NH3+])cc1C(C)C)C(C)C)(O)[O-].O
• Title of publication: Pseudopolymorphism leading and two different supramolecular aggregations in a phosphate monoester: role of a rare water-dimer
• Authors of publication: Kalita, Alok Ch.; Sharma, Kamna; Murugavel, Ramaswamy
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 1
• Pages of publication: 51
• a: 19.394 ± 0.016 Å
• b: 35.68 ± 0.03 Å
• c: 15.18 ± 0.011 Å
• α: 90°
• β: 90.311 ± 0.015°
• γ: 90°
• Cell volume: 10504 ± 15 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1435
• Residual factor for significantly intense reflections: 0.1331
• Weighted residual factors for significantly intense reflections: 0.2882
• Weighted residual factors for all reflections included in the refinement: 0.2947
• Goodness-of-fit parameter for all reflections included in the refinement: 1.241
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No