Information card for entry 4104498

Structure parameters

• Formula: C57 H66 N2 O3 W
• Calculated formula: C57 H65.9994 N2 O3 W
• SMILES: C=[W](=Nc1c(C(C)C)cccc1C(C)C)(n1c(C)ccc1C)(Oc1c(c2ccccc2)c(c2ccccc2)cc(c2ccccc2)c1c1ccccc1)[O]1CCCC1.CCOCC
• Title of publication: Fundamental Studies of Tungsten Alkylidene Imido Monoalkoxidepyrrolide Complexes
• Authors of publication: Annie J. Jiang; Jeffrey H. Simpson; Peter Müller; Richard R. Schrock
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2009
• Journal volume: 131
• Pages of publication: 7770 - 7780
• a: 43.193 ± 0.003 Å
• b: 11.8637 ± 0.0009 Å
• c: 20.2109 ± 0.0015 Å
• α: 90°
• β: 108.446 ± 0.001°
• γ: 90°
• Cell volume: 9824.5 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.039
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.189
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No