Information card for entry 7001751

Structure parameters

• Chemical name: Tricarbonylcyclopentadienylhydridomolybdenum(II)
• Formula: C8 H6 Mo O3
• Calculated formula: C8 H6 Mo O3
• SMILES: [MoH]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])(C#[O])C#[O]
• Title of publication: A structural study of [CpM(CO)3H] (M = Cr, Mo and W) by single-crystal X-ray diffraction and DFT calculations: sterically crowded yet surprisingly flexible molecules
• Authors of publication: Burchell, Richard P. L.; Sirsch, Peter; Decken, Andreas; McGrady, G. Sean
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 30
• Pages of publication: 5851 - 5857
• a: 11.1449 ± 0.0014 Å
• b: 7.5856 ± 0.001 Å
• c: 11.617 ± 0.002 Å
• α: 90°
• β: 117.943 ± 0.001°
• γ: 90°
• Cell volume: 867.6 ± 0.2 ų
• Cell temperature: 173 ± 1 K
• Ambient diffraction temperature: 173 ± 1 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: 0.024
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.061
• Weighted residual factors for all reflections included in the refinement: 0.0632
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No