Information card for entry 4108546

Structure parameters

• Formula: C52 H60 I2 N2 Na2 Zr2
• Calculated formula: C52 H60 I2 N2 Na2 Zr2
• SMILES: [Zr]123456789([c]%10([c]%111[c]2([c]3([cH]4%10)C(C)C)cccc%11)C)([c]12[c]5([cH]7[c]8([c]62cccc1)C)C(C)C)[I]1[Na]2([I]3[Na]145)[N]49=[N]25[Zr]312456789([c]%10([c]%111[c]2([c]4([cH]5%10)C(C)C)cccc%11)C)([c]12[c]9([cH]7[c]8([c]62cccc1)C)C(C)C)
• 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: 16.8732 ± 0.0008 Å
• b: 18.0144 ± 0.0007 Å
• c: 17.8583 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5428.2 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0648
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0951
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 0.978
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No