Information card for entry 4117500

Structure parameters

• Formula: C45 H63 Hf2 N2 O3 Si2
• Calculated formula: C45 H63 Hf2 N2 O3 Si2
• 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: 9.3309 ± 0.0007 Å
• b: 10.2407 ± 0.0008 Å
• c: 24.575 ± 0.002 Å
• α: 85.677 ± 0.003°
• β: 87.437 ± 0.003°
• γ: 68.155 ± 0.003°
• Cell volume: 2173.1 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0266
• Residual factor for significantly intense reflections: 0.0199
• Weighted residual factors for significantly intense reflections: 0.0414
• Weighted residual factors for all reflections included in the refinement: 0.044
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No