Information card for entry 7001752

Structure parameters

• Chemical name: Tricarbonylcyclopentadienylhydridotungsten(II)
• Formula: C8 H6 O3 W
• Calculated formula: C8 H6 O3 W
• SMILES: [WH]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(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: 6.798 ± 0.0018 Å
• b: 10.968 ± 0.003 Å
• c: 11.815 ± 0.003 Å
• α: 90°
• β: 104.368 ± 0.005°
• γ: 90°
• Cell volume: 853.4 ± 0.4 ų
• Cell temperature: 178 ± 1 K
• Ambient diffraction temperature: 178 ± 1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0298
• Residual factor for significantly intense reflections: 0.0214
• Weighted residual factors for significantly intense reflections: 0.052
• Weighted residual factors for all reflections included in the refinement: 0.0552
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No