Information card for entry 4080709

Structure parameters

• Formula: C72 H70 Mo N4 O
• Calculated formula: C72 H70 Mo N4 O
• SMILES: [Mo](=CC(C)(C)c1ccccc1)(n1c(ccc1C)C)(=Nc1c(cccc1C(C)C)C(C)C)Oc1c(n2c(c3ccccc3)ccc2c2ccccc2)cccc1n1c(c2ccccc2)ccc1c1ccccc1.c1ccccc1
• Title of publication: Monoaryloxide Pyrrolide (MAP) Imido Alkylidene Complexes of Molybdenum and Tungsten That Contain 2,6-Bis(2,5-R2-pyrrolyl)phenoxide (R = i-Pr, Ph) Ligands and an Unsubstituted Metallacyclobutane on Its Way to Losing Ethylene.
• Authors of publication: Reithofer, Michael R.; Dobereiner, Graham E.; Schrock, Richard R.; Müller, Peter
• Journal of publication: Organometallics
• Year of publication: 2013
• Journal volume: 32
• Journal issue: 9
• Pages of publication: 2489 - 2492
• a: 12.2807 ± 0.0002 Å
• b: 20.2298 ± 0.0003 Å
• c: 23.4545 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5826.94 ± 0.15 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0274
• Residual factor for significantly intense reflections: 0.0266
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.07
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No