Information card for entry 4070519

Structure parameters

• Formula: C48.25 H41.5 Cl0.5 F6 Mo P3
• Calculated formula: C48.25 H41 Cl0.5 F6 Mo P3
• Title of publication: Metallacumulenylidene Complexes in the Cycloheptatrienyl Molybdenum Series [Mo{(C)nCR2}L2(η-C7H7)]+(n= 0−2; L2= P-Donor Ligand). X-ray Crystal Structures of [Mo{CC(H)Ph}{P(OMe)3}2(η-C7H7)][BF4] and [Mo(CCCPh2)(dppe)(η-C7H7)][PF6] and DFT Investigation of Cumulenylidene Ligand Orientations
• Authors of publication: Grime, Richard W.; Helliwell, Madeleine; Hussain, Zaffar I.; Lancashire, Hannah N.; Mason, Christopher R.; McDouall, Joseph J. W.; Mydlowski, Christopher M.; Whiteley, Mark W.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 5
• Pages of publication: 857
• a: 11.526 ± 0.0008 Å
• b: 17.7669 ± 0.0013 Å
• c: 20.4687 ± 0.0015 Å
• α: 90°
• β: 99.621 ± 0.001°
• γ: 90°
• Cell volume: 4132.7 ± 0.5 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: 0.0602
• Residual factor for significantly intense reflections: 0.0483
• Weighted residual factors for significantly intense reflections: 0.1247
• Weighted residual factors for all reflections included in the refinement: 0.1326
• 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