Information card for entry 4080665

Structure parameters

• Formula: C10 H10 B Cl2 F4 Mo
• Calculated formula: C10 H10 B Cl2 F4 Mo
• SMILES: [B](F)(F)(F)[F-].[cH]12[cH]3[cH]4[Mo]5678913([cH]1[cH]5[cH]8[cH]9[cH]61)([cH]2[cH]47)(Cl)Cl
• Title of publication: Aqueous Chemistry of the Metallocene [Cp2MoCl2]BF4: Evidence of Autocatalytic Molybdenum(V) Reduction in Water
• Authors of publication: Kuo, Louis Y.; Shari’ati, Yusef A.; Valente, Edward J.
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 10
• Pages of publication: 2902
• a: 9.5714 ± 0.0003 Å
• b: 6.864 ± 0.0002 Å
• c: 9.3036 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 611.23 ± 0.03 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 6
• Space group number: 59
• Hermann-Mauguin space group symbol: P m n m :2
• Hall space group symbol: -P 2c 2a
• Residual factor for all reflections: 0.0251
• Residual factor for significantly intense reflections: 0.023
• Weighted residual factors for significantly intense reflections: 0.0532
• Weighted residual factors for all reflections included in the refinement: 0.0546
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No