Information card for entry 4082235

Structure parameters

• Formula: C37 H35 N Si Ti
• Calculated formula: C37 H35 N Si Ti
• SMILES: [Ti]123456789(C%10C(C(=N[Si](C=%10c%10ccccc%10)(CC)CC)c%10ccccc%10)=C1c1ccccc1)([cH]1[cH]2[cH]3[cH]4[cH]51)[cH]1[cH]9[cH]8[cH]7[cH]61
• Title of publication: Reaction of Titanacyclobutene‒Silacyclobutene Fused-Ring Complexes with Nitriles via Formal Insertion of the C‒N Triple Bond of Nitrile into the Silacyclobutene Ring
• Authors of publication: Zhao, Jing; Zhang, Shaoguang; Zhang, Wen-Xiong; Xi, Zhenfeng
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 1
• Pages of publication: 8
• a: 10.2052 ± 0.0003 Å
• b: 17.3311 ± 0.0005 Å
• c: 17.0297 ± 0.0006 Å
• α: 90°
• β: 99.069 ± 0.003°
• γ: 90°
• Cell volume: 2974.35 ± 0.16 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180.15 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0386
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No