Information card for entry 4346441

Structure parameters

• Formula: C32 H43 Mo2 O2 P S
• Calculated formula: C32 H43 Mo2 O2 P S
• SMILES: [Mo]12345([P@]6([Mo]789%10%11%12%13%14%15([cH]%166[cH]7[cH]8[cH]9[cH]%10%16)[c]6([cH]%15[c]%14([cH]%13[c]%12([cH]%116)C(C)(C)C)C(C)(C)C)C(C)(C)C)CCS1)(C#[O])(C#[O])[cH]1[cH]5[cH]4[cH]3[cH]21
• Title of publication: Electronic Structure and Multisite Basicity of the Pyramidal Phosphinidene-Bridged Dimolybdenum Complex [Mo2(η(5)-C5H5)(μ-κ(1):κ(1),η(5)-PC5H4)(η(6)-C6H3(t)Bu3)(CO)2(PMe3)].
• Authors of publication: Albuerne, Isabel G.; Alvarez, M. Angeles; García, M Esther; García-Vivó, Daniel; Ruiz, Miguel A.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 20
• Pages of publication: 9810 - 9820
• a: 8.9821 ± 0.0002 Å
• b: 16.1921 ± 0.0003 Å
• c: 10.7742 ± 0.0002 Å
• α: 90°
• β: 101.161 ± 0.002°
• γ: 90°
• Cell volume: 1537.35 ± 0.05 ų
• Cell temperature: 123 ± 0.1 K
• Ambient diffraction temperature: 123 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0402
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.092
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No