Information card for entry 2243896

Structure parameters

• Common name: CpMo(CO)2(P(4-FPh)3(COEt)
• Chemical name: Dicarbonyl(η^5^-cyclopentadienyl)propionyl[tris(4-fluorophenyl)phosphane-κ<i>P</i>]molybdenum(II)
• Formula: C28 H22 F3 Mo O3 P
• Calculated formula: C28 H22 F3 Mo O3 P
• SMILES: [Mo]1234([P](c5ccc(F)cc5)(c5ccc(F)cc5)c5ccc(F)cc5)(C#[O])(C#[O])(C(=O)CC)[cH]5[cH]1[cH]2[cH]3[cH]45
• Title of publication: Crystal structures of phosphine-supported (η^5^-cyclopentadienyl)molybdenum(II) propionyl complexes
• Authors of publication: Whited, Matthew T.; Ball, Margaret A.; Block, Alison; Brewster, Benjamin A.; Ferrer, LouLou; Jin-Lee, Helen J.; King, Colby J.; North, Jamie D.; Shelton, Inger L.; Wilson, David G.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2021
• Journal volume: 77
• Journal issue: 9
• a: 11.7991 ± 0.0004 Å
• b: 18.6907 ± 0.0008 Å
• c: 22.4744 ± 0.0008 Å
• α: 90°
• β: 97.256 ± 0.002°
• γ: 90°
• Cell volume: 4916.7 ± 0.3 ų
• Cell temperature: 170 ± 2 K
• Ambient diffraction temperature: 170 ± 2 K
• Number of distinct elements: 6
• 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: 0.0386
• Residual factor for significantly intense reflections: 0.0292
• Weighted residual factors for significantly intense reflections: 0.0605
• Weighted residual factors for all reflections included in the refinement: 0.0633
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes