Information card for entry 4112940

Structure parameters

• Common name: (tBuNC)Mo(OC[Ad]Mes)4
• Formula: C93 H129 Mo N O6
• Calculated formula: C93 H129 Mo N O6
• SMILES: [Mo](O/C(=C\1C2CC3CC1CC(C3)C2)c1c(cc(cc1C)C)C)(OC(=C\1C2CC3CC1CC(C2)C3)\c1c(cc(cc1C)C)C)(O/C(=C1\C2CC3CC1CC(C3)C2)c1c(cc(cc1C)C)C)(O/C(=C1\C2CC3CC1CC(C2)C3)c1c(cc(cc1C)C)C)C#[N]C(C)(C)C.O(CC)CC.O(CC)CC
• 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: 13.7807 ± 0.0011 Å
• b: 22.8234 ± 0.0017 Å
• c: 26.558 ± 0.002 Å
• α: 90°
• β: 101.402 ± 0.002°
• γ: 90°
• Cell volume: 8188.2 ± 1.1 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 5
• 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: 0.176
• Residual factor for significantly intense reflections: 0.0862
• Weighted residual factors for significantly intense reflections: 0.1781
• Weighted residual factors for all reflections included in the refinement: 0.2065
• Goodness-of-fit parameter for all reflections included in the refinement: 0.964
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No