Information card for entry 4080666

Structure parameters

• Formula: C10 H10 Cl2 Mo
• Calculated formula: C10 H10 Cl2 Mo
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Mo]16782345([cH]2[cH]8[cH]7[cH]6[cH]12)(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: 13.274 ± 0.0005 Å
• b: 13.0986 ± 0.0004 Å
• c: 12.0574 ± 0.0005 Å
• α: 90°
• β: 107.013 ± 0.004°
• γ: 90°
• Cell volume: 2004.69 ± 0.13 ų
• Cell temperature: 297 ± 2 K
• Ambient diffraction temperature: 297 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0528
• Residual factor for significantly intense reflections: 0.0352
• Weighted residual factors for significantly intense reflections: 0.0716
• Weighted residual factors for all reflections included in the refinement: 0.079
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No