Information card for entry 7114715

Structure parameters

• Formula: C66 H136 Bi14 O50 P12
• Calculated formula: C66 H126 Bi14 O50 P12
• Title of publication: The first bismuth phosphonate cluster. X-Ray single crystal structure of [(ButPO3)10(ButPO3H)2Bi14O10·3C6H6·4H2O]
• Authors of publication: Mehring, Michael; Schürmann, Markus
• Journal of publication: Chemical Communications
• Year of publication: 2001
• Journal issue: 22
• Pages of publication: 2354
• a: 15.6276 ± 0.0012 Å
• b: 17.9774 ± 0.0016 Å
• c: 30.189 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8481.4 ± 1.3 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 K
• Number of distinct elements: 5
• Space group number: 71
• Hermann-Mauguin space group symbol: I m m m
• Hall space group symbol: -I 2 2
• Residual factor for all reflections: 0.1722
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.1122
• Weighted residual factors for all reflections included in the refinement: 0.1302
• Goodness-of-fit parameter for all reflections included in the refinement: 0.843
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No