Information card for entry 4116974

Structure parameters

• Formula: C12 H16 Mo
• Calculated formula: C12 H16 Mo
• SMILES: [Mo]123456789([cH]%10[cH]4[cH]3[cH]2[cH]1%10)([CH2]=[CH]5C6)[CH2]=[CH]7[CH]8=[CH2]9
• 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: 12.4437 ± 0.0005 Å
• b: 7.3498 ± 0.0004 Å
• c: 12.0043 ± 0.0005 Å
• α: 90°
• β: 111.927 ± 0.003°
• γ: 90°
• Cell volume: 1018.48 ± 0.08 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 3
• 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: 0.0211
• Residual factor for significantly intense reflections: 0.0163
• Weighted residual factors for all reflections: 0.0438
• Weighted residual factors for significantly intense reflections: 0.041
• Goodness-of-fit parameter for all reflections: 1.065
• Goodness-of-fit parameter for significantly intense reflections: 1.097
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No