Information card for entry 4071253

Structure parameters

• Formula: C30 H33 Mo3 O7 P
• Calculated formula: C30 H33 Mo3 O7 P
• SMILES: [Mo]12345([P](C6CCCCC6)(C6CCCCC6)[Mo]6789(C3[Mo](C#[O])(C#[O])(C#[O])(C#[O])C#[O])(C#[O])[cH]3[cH]9[cH]6[cH]7[cH]83)(C#[O])[cH]3[cH]4[cH]5[cH]1[cH]23
• Title of publication: Reactivity of the α-Agostic Methyl Bridge in the Unsaturated Complex [Mo2(η5-C5H5)2(μ-η1:η2-CH3)(μ-PCy2)(CO)2]: Migratory Behavior and Methylidyne Derivatives
• Authors of publication: Alvarez, M. Angeles; García-Vivó, Daniel; García, M. Esther; Martínez, M. Eugenia; Ramos, Alberto; Ruiz, Miguel A.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 9
• Pages of publication: 1973
• a: 10.0881 ± 0.0002 Å
• b: 15.58 ± 0.0003 Å
• c: 19.2306 ± 0.0004 Å
• α: 90°
• β: 95.895 ± 0.001°
• γ: 90°
• Cell volume: 3006.54 ± 0.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• 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: 0.0516
• Residual factor for significantly intense reflections: 0.0342
• Weighted residual factors for significantly intense reflections: 0.0638
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No