Information card for entry 2201363

Structure parameters

• Chemical name: Tricarbonyl(methyl)(η^5^-1,2,4-tricyclohexylcyclopentadienyl)molybdenum
• Formula: C27 H38 Mo O3
• Calculated formula: C27 H38 Mo O3
• SMILES: [Mo]([c]12C3CCCCC3)([c]13C1CCCCC1)([cH]21)([c]12C1CCCCC1)([cH]23)(C)(C#[O])(C#[O])C#[O]
• Title of publication: Tricarbonyl(methyl)(η^5^-1,2,4-tricyclohexylcyclopentadienyl)molybdenum
• Authors of publication: Sitzmann, Helmut; Walter, Marc D.; Wolmershäuser, Gotthelf
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 12
• Pages of publication: m777 - m778
• a: 10.8664 ± 0.0008 Å
• b: 9.832 ± 0.0005 Å
• c: 23.3279 ± 0.0017 Å
• α: 90°
• β: 95.838 ± 0.009°
• γ: 90°
• Cell volume: 2479.4 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0753
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0573
• Weighted residual factors for all reflections included in the refinement: 0.0623
• Goodness-of-fit parameter for all reflections included in the refinement: 0.804
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No