Information card for entry 4111223

Structure parameters

• Formula: C67 H82 Mo2 N6
• Calculated formula: C67 H82 Mo2 N6
• SMILES: [Mo](=Nc1c(cccc1C(C)C)C(C)C)(n1cccc1)(n1cccc1)([N]12[Mo]345(=Nc6c(cccc6C(C)C)C(C)C)(n6cccc6)(=CC(C)(C)c6ccccc6)[CH]1=[CH]3[CH]4=[CH]25)=CC(C)(C)c1ccccc1.c1(ccccc1)C
• Title of publication: Dipyrrolyl Precursors to Bisalkoxide Molybdenum Olefin Metathesis Catalysts
• Authors of publication: A. S. Hock; Richard R. Schrock; Amir H. Hoveyda
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 16373 - 16375
• a: 24.903 ± 0.012 Å
• b: 12.723 ± 0.005 Å
• c: 19.434 ± 0.009 Å
• α: 90°
• β: 106.001 ± 0.012°
• γ: 90°
• Cell volume: 5919 ± 5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• 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: 0.0753
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0775
• Weighted residual factors for all reflections included in the refinement: 0.0901
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No