Information card for entry 4112939

Structure parameters

• Common name: Mo(OC[Ad]Mes)4
• Formula: C84 H110 Mo O5
• Calculated formula: C84 H110 Mo O5
• SMILES: CCOCC.O(C(=C1C2CC3CC1CC(C2)C3)c1c(C)cc(cc1C)C)[Mo](OC(=C1C2CC3CC1CC(C2)C3)c1c(cc(cc1C)C)C)(OC(=C1C2CC3CC1CC(C2)C3)c1c(cc(cc1C)C)C)OC(=C1C2CC3CC1CC(C2)C3)c1c(cc(cc1C)C)C
• Title of publication: A Homoleptic Molybdenum(IV) Enolate Complex: Synthesis, Molecular and Electronic Structure, and NCN Group Transfer To Form a Terminal Cyanoimide of Molybdenum(VI)
• Authors of publication: Han Sen Soo; Joshua S. Figueroa; Christopher C. Cummins
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2004
• Journal volume: 126
• Pages of publication: 11370 - 11376
• a: 13.7244 ± 0.001 Å
• b: 12.8123 ± 0.0009 Å
• c: 21.4443 ± 0.0014 Å
• α: 90°
• β: 105.997 ± 0.001°
• γ: 90°
• Cell volume: 3624.8 ± 0.4 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 4
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.1463
• Weighted residual factors for all reflections included in the refinement: 0.1503
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No