Information card for entry 7016065

Structure parameters

• Formula: C30 H49 N Si Ti
• Calculated formula: C30 H49 N Si Ti
• SMILES: [Ti]123456789%10([c]%11([Si]([c]%125[cH]6[c]7([cH]8[cH]9%12)C(C)(C)C)(C)C)[c]1([c]2([c]3([c]4%11C)C)C)C)C[C@H]1[C@@H](C%10)CN(C1)C(C)(C)C
• 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: 17.6335 ± 0.0008 Å
• b: 9.8554 ± 0.0006 Å
• c: 17.9416 ± 0.0011 Å
• α: 90°
• β: 115.665 ± 0.003°
• γ: 90°
• Cell volume: 2810.4 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0722
• Residual factor for significantly intense reflections: 0.0457
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 1.019
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No