Information card for entry 4118678

Structure parameters

• Formula: C38 H44 N3 Ti
• Calculated formula: C38 H44 N3 Ti
• SMILES: C1(=[N](c2c(cc(cc2C)C)C)[Ti]23456789([cH]%10[cH]2[cH]5[cH]4[cH]3%10)([cH]2[cH]7[cH]8[cH]9[cH]62)N1c1c(cc(cc1C)C)C)Nc1c(cc(cc1C)C)C
• Title of publication: Reactions of Titanocene Bis(trimethylsilyl)acetylene Complexes with Carbodiimides: An Experimental and Theoretical Study of Complexation versus C-N Bond Activation
• Authors of publication: Martin Haehnel; Martin Ruhmann; Oliver Theilmann; Subhendu Roy; Torsten Beweries; Perdita Arndt; Anke Spannenberg; Alexander Villinger; Eluvathingal D. Jemmis; Axel Schulz; Uwe Rosenthal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2012
• Journal volume: 134
• Pages of publication: 15979 - 15991
• a: 8.5462 ± 0.0004 Å
• b: 11.2725 ± 0.0006 Å
• c: 20.5189 ± 0.001 Å
• α: 94.375 ± 0.004°
• β: 90.937 ± 0.004°
• γ: 94.744 ± 0.004°
• Cell volume: 1963.71 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0558
• Weighted residual factors for all reflections included in the refinement: 0.0596
• Goodness-of-fit parameter for all reflections included in the refinement: 0.657
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No