Information card for entry 7032632

Structure parameters

• Formula: C28 H37 Mo O4 P S
• Calculated formula: C28 H37 Mo O4 P S
• SMILES: [Mo]12345([P](S1)(OC(=O)C=C)c1c(cc(cc1C(C)(C)C)C(C)(C)C)C(C)(C)C)(C#[O])(C#[O])[cH]1[cH]2[cH]3[cH]4[cH]51
• Title of publication: Nucleophilic behaviour of dioxo- and thiooxophosphorane complexes [MoCp(CO)2{E,P-EP(O)(2,4,6-C6H2(t)Bu3)}](-) (E = O, S).
• Authors of publication: Alonso, María; Alvarez, M. Angeles; García, M Esther; García-Vivó, Daniel; Ruiz, Miguel A.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 42
• Pages of publication: 16074 - 16083
• a: 10.891 ± 0.002 Å
• b: 10.945 ± 0.002 Å
• c: 13.589 ± 0.003 Å
• α: 90.011 ± 0.003°
• β: 100.921 ± 0.003°
• γ: 114.499 ± 0.003°
• Cell volume: 1441.7 ± 0.5 ų
• Cell temperature: 120 ± 0.1 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0267
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.06
• Weighted residual factors for all reflections included in the refinement: 0.0615
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No