Information card for entry 4108547

Structure parameters

• Formula: C52 H60 Cl2 N2 Na2 Zr2
• Calculated formula: C52 H60 Cl2 N2 Na2 Zr2
• SMILES: [N]12([Zr]3456789%10([c]%11([cH]4[c]5([c]46cccc[c]74%11)C(C)C)C)([Cl][Na]14)[c]1([cH]3[c]8([c]39cccc[c]13%10)C(C)C)C)=[N]43[Zr]1456789%10([c]%11([cH]1[c]6([c]17cccc[c]18%11)C(C)C)C)([c]1([c]69[c]%10([c]4([cH]51)C(C)C)cccc6)C)[Cl][Na]23
• Title of publication: N2 Hydrogenation from Activated End-On Bis(indenyl) Zirconium Dinitrogen Complexes
• Authors of publication: Doris Pun; Christopher A. Bradley; Emil Lobkovsky; Ivan Keresztes; Paul J. Chirik
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2008
• Journal volume: 130
• Pages of publication: 14046 - 14047
• a: 15.2867 ± 0.0004 Å
• b: 15.2867 ± 0.0004 Å
• c: 23.8065 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5563.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 114
• Hermann-Mauguin space group symbol: P -4 21 c
• Hall space group symbol: P -4 2n
• Residual factor for all reflections: 0.0458
• Residual factor for significantly intense reflections: 0.0364
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.0995
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No