Information card for entry 4345484

Structure parameters

• Formula: C12 H24 Mo O P2
• Calculated formula: C12 H24 Mo O P2
• SMILES: [MoH]1234([P](C)(C)C)([P](C)(C)C)(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: Reactivity of Cyclopentadienyl Molybdenum Compounds towards Formic Acid: Structural Characterization of CpMo(PMe3)(CO)2H, CpMo(PMe3)2(CO)H, [CpMo(μ-O)(μ-O2CH)]2, and [Cp*Mo(μ-O)(μ-O2CH)]2.
• Authors of publication: Neary, Michelle C.; Parkin, Gerard
• Journal of publication: Inorganic chemistry
• Year of publication: 2017
• Journal volume: 56
• Journal issue: 3
• Pages of publication: 1511 - 1523
• a: 14.2974 ± 0.0013 Å
• b: 9.5684 ± 0.0008 Å
• c: 12.3878 ± 0.0011 Å
• α: 90°
• β: 111.833 ± 0.001°
• γ: 90°
• Cell volume: 1573.1 ± 0.2 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 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: 0.0363
• Residual factor for significantly intense reflections: 0.0273
• Weighted residual factors for significantly intense reflections: 0.0619
• Weighted residual factors for all reflections included in the refinement: 0.066
• Goodness-of-fit parameter for all reflections included in the refinement: 1.072
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No