Information card for entry 2001743

Structure parameters

• Chemical name: 2,6-bis(methanephosphonic acid)-4-methylphenol 'C9 H14 O7 P2 ,2H2 O '
• Formula: C9 H18 O9 P2
• Calculated formula: C9 H21 O9 P2
• Title of publication: 4-Methyl-2,6-bis(phosphonomethyl)phenol dihydrate
• Authors of publication: Ferguson, G.; Gallagher, J. F.; Vogt, W.; Phillips, J.; Williams, G. J. B.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1993
• Journal volume: 49
• Journal issue: 5
• Pages of publication: 1024 - 1026
• a: 7.7744 ± 0.0006 Å
• b: 9.1759 ± 0.0006 Å
• c: 10.429 ± 0.0013 Å
• α: 74.986 ± 0.008°
• β: 81.999 ± 0.008°
• γ: 77.091 ± 0.006°
• Cell volume: 697.8 ± 0.12 ų
• Cell temperature: 293 K
• Ambient diffraction temperature: 293 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.047
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for all reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.067
• Goodness-of-fit parameter for significantly intense reflections: 1.78
• Diffraction radiation wavelength: 0.7093 Å
• Diffraction radiation type: MolybdenumKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No