Information card for entry 4066241

Structure parameters

• Formula: C49 H48 N2 O W
• Calculated formula: C49 H48 N2 O W
• SMILES: [W](=C)(Oc1c(c(cc(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)(n1c(C)ccc1C)=Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Fundamental Studies of Molybdenum and Tungsten Methylidene and Metallacyclobutane Complexes†
• Authors of publication: Schrock, Richard R.; Jiang, Annie J.; Marinescu, Smaranda C.; Simpson, Jeffrey H.; Müller, Peter
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 21
• Pages of publication: 5241
• a: 12.4907 ± 0.0002 Å
• b: 10.4588 ± 0.0002 Å
• c: 30.6366 ± 0.0005 Å
• α: 90°
• β: 95.921 ± 0.001°
• γ: 90°
• Cell volume: 3980.94 ± 0.12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0918
• Weighted residual factors for all reflections included in the refinement: 0.0946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No