Information card for entry 4103407

Structure parameters

• Formula: C50 H68 Hf2 N2 O2 Si2
• Calculated formula: C50 H68 Hf2 N2 O2 Si2
• SMILES: [cH]12[c]3([c]4([HfH]56789%1023([c]1([c]49C)C)([cH]1[c]5([c]6([c]7([c]81C)C)C)C)[N](=C1C(=[N]([HfH]23456789([cH]%11[c]2([c]3([c]4([c]5%11C)C)C)C)([cH]2[c]6([c]7([c]8([c]92C)C)C)C)O1)[SiH2]c1ccccc1)O%10)[SiH2]c1ccccc1)C)C
• Title of publication: Functionalization of Hafnium Oxamidide Complexes Prepared from CO-Induced N2 Cleavage
• Authors of publication: Donald J. Knobloch; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 15340 - 15350
• a: 10.3897 ± 0.0005 Å
• b: 16.7816 ± 0.0008 Å
• c: 13.2336 ± 0.0005 Å
• α: 90°
• β: 91.078 ± 0.001°
• γ: 90°
• Cell volume: 2306.95 ± 0.18 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0593
• Residual factor for significantly intense reflections: 0.038
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0939
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No