Information card for entry 4117499

Structure parameters

• Formula: C44 H63 Hf2 I N2 O3 Si2
• Calculated formula: C44 H63 Hf2 I N2 O3 Si2
• SMILES: [Hf]123456789([O]=C%10N([Hf]%11%12%13%14%15%16%17%18%19([c]%20([Si]([c]%21%15[cH]%16[cH]%17[c]%18([cH]%19%21)C(C)(C)C)(C)C)[c]%11([c]%12([c]%13([c]%14%20C)C)C)C)C%10=O)C)(N=C=O)[c]%10([Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)[cH]1[cH]2[c]3([cH]4%10)C(C)(C)C.[I-]
• Title of publication: Studies into the Mechanism of CO-Induced N2 Cleavage Promoted by an Ansa-Hafnocene Complex and C-C Bond Formation from an Observed Intermediate
• Authors of publication: Donald J. Knobloch; Scott P. Semproni; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 3377 - 3386
• a: 11.2581 ± 0.0006 Å
• b: 13.9369 ± 0.0009 Å
• c: 17.4621 ± 0.001 Å
• α: 80.324 ± 0.003°
• β: 86.219 ± 0.003°
• γ: 89.165 ± 0.003°
• Cell volume: 2695 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0281
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0661
• Weighted residual factors for all reflections included in the refinement: 0.0685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No