Information card for entry 4307554

Structure parameters

• Formula: C40 H60 N2 Si2 Zr2
• Calculated formula: C40 H60 N2 Si2 Zr2
• SMILES: [Zr]123456789%10([N]%11[Zr]%12%13%14%15%16%17%18%19%20([N]1=%11)[c]1([Si]([c]%11%16[c]%17([c]%18([c]%19([c]%20%11C)C)C)C)(C)C)[cH]%12[c]%13([cH]%14[cH]%151)C(C)(C)C)[c]1([Si]([c]%116[c]7([c]8([c]9([c]%10%11C)C)C)C)(C)C)[cH]2[cH]3[c]4([cH]51)C(C)(C)C
• Title of publication: Diazene Dehydrogenation Follows H2 Addition to Coordinated Dinitrogen in anansa-Zirconocene Complex
• Authors of publication: Tamara E. Hanna; Ivan Keresztes; Emil Lobkovsky; Paul J. Chirik
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1675 - 1683
• a: 11.2903 ± 0.0006 Å
• b: 26.3223 ± 0.0015 Å
• c: 13.6173 ± 0.0008 Å
• α: 90°
• β: 96.767 ± 0.001°
• γ: 90°
• Cell volume: 4018.7 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• 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: 0.0712
• Residual factor for significantly intense reflections: 0.0478
• Weighted residual factors for significantly intense reflections: 0.1194
• Weighted residual factors for all reflections included in the refinement: 0.1273
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No