Information card for entry 7016064

Structure parameters

• Formula: C45 H69 N Zr
• Calculated formula: C45 H69 N Zr
• SMILES: [Zr]123456789([c]%10([cH]1[c]2([c]13[c]4%10cccc1)C(C)C)C(C)C)([c]1([cH]5[c]6([c]27[c]81cccc2)C(C)C)C(C)C)C[C@H]1CN(C[C@H]1C9)C(C)(C)C.CCCCC
• Title of publication: Cyclisation of α,ω-dienes promoted by bis(indenyl)zirconium sandwich and ansa-titanocene dinitrogen complexes.
• Authors of publication: Pun, Doris; Knobloch, Donald J.; Lobkovsky, Emil; Chirik, Paul J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 30
• Pages of publication: 7737 - 7747
• a: 13.2599 ± 0.0004 Å
• b: 17.5475 ± 0.0006 Å
• c: 17.0737 ± 0.0006 Å
• α: 90°
• β: 92.942 ± 0.002°
• γ: 90°
• Cell volume: 3967.4 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0612
• Residual factor for significantly intense reflections: 0.0414
• Weighted residual factors for significantly intense reflections: 0.0942
• Weighted residual factors for all reflections included in the refinement: 0.1024
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No