Information card for entry 2100622

Structure parameters

• Formula: C6 H31 N5 O15 P2
• Calculated formula: C6 H31 N5 O15 P2
• SMILES: P(=O)(O)(OC[C@H]([NH3+])C(=O)[O-])[O-].P(=O)(OC[C@H]([NH3+])C(=O)[O-])([O-])[O-].[NH4+].[NH4+].[NH4+].O.O.O
• Title of publication: Hypersymmetry in the crystal structure of triammonium bis(O-phospho-L-serinate) trihydrate
• Authors of publication: Hołyńska, Małgorzata; Bryndal, Iwona; Lis, Tadeusz
• Journal of publication: Acta Crystallographica, Section B
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 2
• Pages of publication: 919 - 925
• a: 7.851 ± 0.002 Å
• b: 22.048 ± 0.004 Å
• c: 11.325 ± 0.003 Å
• α: 90°
• β: 90.04 ± 0.02°
• γ: 90°
• Cell volume: 1960.3 ± 0.8 ų
• Cell temperature: 50 ± 2 K
• Ambient diffraction temperature: 50 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0867
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No