Information card for entry 7010560

Structure parameters

• Formula: C32 H40 Mo
• Calculated formula: C32 H40 Mo
• SMILES: [Mo]12345678([c]9([cH]4[cH]3[cH]2[cH]19)C(C)(C)C)([c]1([cH]5[cH]6[cH]7[cH]81)C(C)(C)C)(Cc1ccccc1)Cc1ccccc1
• Title of publication: The syntheses, structures and reactivity of bis(tert-butylcyclopentadienyl)molybdenum derivatives: nitrogen alkylation of an η2-acetonitrile ligand and influence of the chalcogen on the barrier to inversion of chalcogenoether adducts
• Authors of publication: Shin, Jun Ho; Savage, William; Murphy, Vincent J.; Bonanno, Jeffrey B.; Churchill, David G.; Parkin, Gerard
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2001
• Journal issue: 11
• Pages of publication: 1732
• a: 9.7203 ± 0.0006 Å
• b: 11.827 ± 0.0007 Å
• c: 23.325 ± 0.002 Å
• α: 90°
• β: 100.519 ± 0.005°
• γ: 90°
• Cell volume: 2636.4 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0521
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections: 0.0893
• Weighted residual factors for significantly intense reflections: 0.0786
• Goodness-of-fit parameter for all reflections: 1.06
• Goodness-of-fit parameter for significantly intense reflections: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No