Information card for entry 1545038

Structure parameters

• Chemical name: <i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)[tris(3,5-dimethylphenyl)phosphane-κ<i>P</i>]molybdenum(II)
• Formula: C33 H35 Mo O3 P
• Calculated formula: C33 H35 Mo O3 P
• SMILES: [Mo]1234([P](c5cc(cc(c5)C)C)(c5cc(cc(c5)C)C)c5cc(cc(c5)C)C)(C(=O)C)(C#[O])(C#[O])[cH]5[cH]4[cH]3[cH]2[cH]15
• Title of publication: <i>trans</i>-Acetyldicarbonyl(η^5^-cyclopentadienyl)[tris(3,5-dimethylphenyl)phosphane-κ<i>P</i>]molybdenum(II)
• Authors of publication: Whited, Matthew T.; Ruffer, Eli J.; Zhang, Jia; Rabaey, Dominique J.; Janzen, Daron E.
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 1
• Pages of publication: x170042
• a: 10.9903 ± 0.0011 Å
• b: 11.2364 ± 0.0011 Å
• c: 14.1608 ± 0.0014 Å
• α: 89.737 ± 0.008°
• β: 78.229 ± 0.006°
• γ: 60.997 ± 0.007°
• Cell volume: 1488.2 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0496
• Residual factor for significantly intense reflections: 0.0378
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes