Information card for entry 7010564

Structure parameters

• Formula: C23 H40 Cl2 I Mo P
• Calculated formula: C23 H40 Cl2 I Mo P
• SMILES: [Mo]12345678(C)([P](C)(C)C)([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.[I-].C(Cl)Cl
• 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: 8.4901 ± 0.0007 Å
• b: 16.0746 ± 0.001 Å
• c: 20.617 ± 0.002 Å
• α: 90°
• β: 101.198 ± 0.007°
• γ: 90°
• Cell volume: 2760.1 ± 0.4 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1304
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections: 0.1189
• Weighted residual factors for significantly intense reflections: 0.0929
• Goodness-of-fit parameter for all reflections: 1.017
• Goodness-of-fit parameter for significantly intense reflections: 1.131
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No