Information card for entry 4305734

Structure parameters

• Formula: C50 H43 F N O18 P5 V4
• Calculated formula: C50 H43 F N O18 P5 V4
• SMILES: c1(ccccc1)P12=[O][V]345([F]6[V]78(O3)(=O)[O]=P(c3ccccc3)(O4)O[V]3(O[V]6(=O)(O1)([O]=P(c1ccccc1)(O5)O7)OP(c1ccccc1)(O8)=[O]3)(=O)O2)=O.c1(ccccc1)[P+](c1ccccc1)(c1ccccc1)c1ccccc1.CC#N
• Title of publication: New Directions in the Preparation and Redox Chemistry of Fluoride-Templated Tetranuclear Vanadium Phosphonate Cage Compounds, Mn+[(V2O3)2(RPO3)4@F]n
• Authors of publication: Jabor K. Jabor; Reinhard Stösser; Michael Feist; Petra Neubauer; Manfred Meisel
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9293 - 9302
• a: 19.794 ± 0.007 Å
• b: 14.692 ± 0.004 Å
• c: 18.587 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5405 ± 3 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0337
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No