Information card for entry 4116973

Structure parameters

• Formula: C18 H22 Br1.78 Cl0.22 Mo2
• Calculated formula: C18 H22 Br1.78 Cl0.22 Mo2
• Title of publication: Cyclopentadienylmolybdenum(II) and -(III) Complexes Containing Diene and Allyl Ligands. 1. Isomeric Preferences and Isomerization Rates in a Pair of Redox-Related Organometallic Complexes
• Authors of publication: Li-Sheng Wang; James C. Fettinger; Rinaldo Poli
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1997
• Journal volume: 119
• Pages of publication: 4453 - 4464
• a: 10.6518 ± 0.0015 Å
• b: 7.5072 ± 0.0006 Å
• c: 11.9581 ± 0.0014 Å
• α: 90°
• β: 110.698 ± 0.008°
• γ: 90°
• Cell volume: 894.51 ± 0.18 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• 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: 0.0379
• Residual factor for significantly intense reflections: 0.0373
• Weighted residual factors for all reflections: 0.0994
• Weighted residual factors for significantly intense reflections: 0.0988
• Goodness-of-fit parameter for all reflections: 1.216
• Goodness-of-fit parameter for significantly intense reflections: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No