Information card for entry 4082236

Structure parameters

• Formula: C35 H31 N Si Ti
• Calculated formula: C35 H31 N Si Ti
• SMILES: [Ti]123456789([cH]%10[cH]1[cH]2[cH]3[cH]4%10)([cH]1[cH]5[cH]6[cH]7[cH]81)C(=C1C9=C([Si](N=C1c1ccccc1)(C)C)c1ccccc1)c1ccccc1
• 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: 15.9762 ± 0.0008 Å
• b: 11.2754 ± 0.0004 Å
• c: 17.1936 ± 0.0009 Å
• α: 90°
• β: 115.916 ± 0.006°
• γ: 90°
• Cell volume: 2785.8 ± 0.3 ų
• Cell temperature: 99.98 ± 0.11 K
• Ambient diffraction temperature: 99.98 ± 0.11 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: 0.0448
• Residual factor for significantly intense reflections: 0.0366
• Weighted residual factors for significantly intense reflections: 0.0913
• Weighted residual factors for all reflections included in the refinement: 0.0977
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No