Information card for entry 7010557

Structure parameters

• Formula: C24 H36 Cl6 I Mo N
• Calculated formula: C24 H36 Cl6 I Mo N
• SMILES: [Mo]123456789(C(=[N]1CC)C)([c]1([cH]2[cH]3[cH]4[cH]51)C(C)(C)C)[c]1([cH]6[cH]7[cH]8[cH]91)C(C)(C)C.[I-].C(Cl)(Cl)Cl.C(Cl)(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: 8.93 ± 0.001 Å
• b: 20.396 ± 0.002 Å
• c: 18.247 ± 0.001 Å
• α: 90°
• β: 92.11 ± 0.01°
• γ: 90°
• Cell volume: 3321.2 ± 0.5 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: 0.0776
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections: 0.1752
• Weighted residual factors for significantly intense reflections: 0.1287
• Goodness-of-fit parameter for all reflections: 1.036
• Goodness-of-fit parameter for significantly intense reflections: 1.061
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No