Information card for entry 2228074

Structure parameters

• Chemical name: Tricarbonyl[η^5^-2-(methyldiphenylphosphaniumyl)-1,3,4- triphenylcyclopentadienyl]molybdenum(0)
• Formula: C39 H29 Mo O3 P
• Calculated formula: C39 H29 Mo O3 P
• SMILES: [Mo]1234([c]5([P+](C)(c6ccccc6)c6ccccc6)[c]1([c]2([cH]3[c]45c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])(C#[O])C#[O]
• Title of publication: Tricarbonyl[η^5^-2-(methyldiphenylphosphaniumyl)-1,3,4-triphenylcyclopentadienyl]molybdenum(0)
• Authors of publication: Xu, Tao; Ye, Junwei; Gong, Weitao; Lin, Yuan; Ning, Guiling
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 11
• Pages of publication: m1391
• a: 21.609 ± 0.007 Å
• b: 10.44 ± 0.003 Å
• c: 14.522 ± 0.005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3276.1 ± 1.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0496
• Weighted residual factors for all reflections included in the refinement: 0.0528
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes