Information card for entry 4345485

Structure parameters

• Formula: C10 H15 Mo O2 P
• Calculated formula: C10 H15 Mo O2 P
• SMILES: [MoH]1234([P](C)(C)C)(C#[O])(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: 8.4275 ± 0.0017 Å
• b: 12.152 ± 0.002 Å
• c: 12.291 ± 0.002 Å
• α: 90°
• β: 104.671 ± 0.003°
• γ: 90°
• Cell volume: 1217.7 ± 0.4 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: 0.0304
• Residual factor for significantly intense reflections: 0.0265
• Weighted residual factors for significantly intense reflections: 0.0597
• Weighted residual factors for all reflections included in the refinement: 0.0629
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No