Information card for entry 7110357

Structure parameters

• Common name: Trisodium Fluoromethylenetrisphosphonate Pentahydrate
• Formula: C H13 F Na3 O14 P3
• Calculated formula: C H3 F Na3 O14 P3
• SMILES: C(F)(P(=O)([O-])O)(P([O-])(=O)O)P(=O)(O)[O-].[Na+].[Na+].O.O.[Na+].O.O.O
• Title of publication: Synthesis of novel ‘supercharged’ analogues of pyrophosphoric acid
• Authors of publication: Liu, Xiaohai; Adams, Harry; Michael Blackburn, G.
• Journal of publication: Chemical Communications
• Year of publication: 1998
• Journal issue: 23
• Pages of publication: 2619
• a: 8.761 ± 0.007 Å
• b: 9.19 ± 0.007 Å
• c: 10.096 ± 0.007 Å
• α: 68.07 ± 0.06°
• β: 74.71 ± 0.07°
• γ: 62.9 ± 0.05°
• Cell volume: 666.9 ± 1 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0577
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1609
• Weighted residual factors for all reflections included in the refinement: 0.1651
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No