Information card for entry 1564829

Structure parameters

• Formula: C3 H33 N Na5 O22 P3
• Calculated formula: C3 H33 N Na5 O22 P3
• SMILES: C(P(=O)([O-])[O-])[NH+](CP(=O)([O-])[O-])CP(=O)([O-])[O-].O.O.O.O.O.O.O.O.O.O.O.O.O.[Na+].[Na+].[Na+].[Na+].[Na+]
• Title of publication: Kristallicheskaya struktura tetra- i penta natriyevykh soley nitrilo trismetilen fosfonovoy kisloty
• Authors of publication: Somov, N.V.; Chausov, F.F.; Zakirova, R.M.; Petrov, V.G.; Shumilova, M.A.
• Journal of publication: Zhurnal neorganicheskoy khimii
• Year of publication: 2018
• Journal issue: 1
• Pages of publication: 46 - 53
• a: 6.3024 ± 0.0002 Å
• b: 21.5639 ± 0.0007 Å
• c: 18.1608 ± 0.0006 Å
• α: 90°
• β: 91.261 ± 0.003°
• γ: 90°
• Cell volume: 2467.53 ± 0.14 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0692
• Residual factor for significantly intense reflections: 0.0588
• Weighted residual factors for significantly intense reflections: 0.1154
• Weighted residual factors for all reflections included in the refinement: 0.1198
• Goodness-of-fit parameter for all reflections included in the refinement: 1.211
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No