Information card for entry 4307553

Structure parameters

• Formula: C40 H62 N2 Si2 Zr2
• Calculated formula: C40 H62 N2 Si2 Zr2
• SMILES: [ZrH]123456789%10([N]%11[ZrH]%12%13%14%15%16%17%18%19%20([N]1=%11)[c]1([Si]([c]%11%14[c]%15([c]%16([c]%17([c]%18%11C)C)C)C)(C)C)[cH]%19[cH]%12[c]%20([cH]%131)C(C)(C)C)[c]1([Si]([c]%115[c]6([c]7([c]8([c]9%11C)C)C)C)(C)C)[cH]2[cH]3[c]%10([cH]41)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: 11.0951 ± 0.0013 Å
• b: 12.6629 ± 0.0017 Å
• c: 15.319 ± 0.002 Å
• α: 94.714 ± 0.005°
• β: 92.826 ± 0.005°
• γ: 106.954 ± 0.004°
• Cell volume: 2045.7 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0632
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No