Information card for entry 4084386

Structure parameters

• Formula: C85 H75 O P S2 W
• Calculated formula: C85 H75 O P S2 W
• SMILES: O=[W](=CC(C)(C)C)([P](C)(C)c1ccccc1)(Sc1c(c(cc(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)Sc1c(c(cc(c1c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Synthesis of Molybdenum and Tungsten Alkylidene Complexes That Contain Sterically Demanding Arenethiolate Ligands.
• Authors of publication: Townsend, Erik M.; Hyvl, Jakub; Forrest, William P.; Schrock, Richard R.; Müller, Peter; Hoveyda, Amir H.
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 19
• Pages of publication: 5334 - 5341
• a: 12.7794 ± 0.0011 Å
• b: 20.788 ± 0.0017 Å
• c: 25.784 ± 0.002 Å
• α: 90°
• β: 96.724 ± 0.001°
• γ: 90°
• Cell volume: 6802.6 ± 1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0371
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0752
• Weighted residual factors for all reflections included in the refinement: 0.0782
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No