Information card for entry 2100620

Structure parameters

• Formula: C6 H31 N5 O15 P2
• Calculated formula: C6 H31 N5 O15 P2
• SMILES: P(=O)(O)(OC[C@@H](C(=O)[O-])[NH3+])[O-].P(=O)([O-])(OC[C@@H](C(=O)[O-])[NH3+])[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 ± 0.003 Å
• b: 21.976 ± 0.005 Å
• c: 11.332 ± 0.004 Å
• α: 90°
• β: 90 ± 0.03°
• γ: 90°
• Cell volume: 1955.2 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.087
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0806
• Weighted residual factors for all reflections included in the refinement: 0.0867
• Goodness-of-fit parameter for all reflections included in the refinement: 1.148
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No