Information card for entry 7010563

Structure parameters

• Formula: C18 H28 Mo
• Calculated formula: C18 H28 Mo
• SMILES: [MoH2]12345678([c]9([cH]1[cH]2[cH]3[cH]49)C(C)(C)C)[c]1([cH]8[cH]7[cH]6[cH]51)C(C)(C)C
• 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: 8.1787 ± 0.0013 Å
• b: 10.265 ± 0.0016 Å
• c: 11.3123 ± 0.0017 Å
• α: 79.229 ± 0.003°
• β: 73.725 ± 0.003°
• γ: 66.888 ± 0.002°
• Cell volume: 835.3 ± 0.2 ų
• Cell temperature: 243 ± 2 K
• Ambient diffraction temperature: 243 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.037
• Residual factor for significantly intense reflections: 0.0288
• Weighted residual factors for significantly intense reflections: 0.0668
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No