Information card for entry 4118679

Structure parameters

• Formula: C35 H36 N2 Ti
• Calculated formula: C35 H36 N2 Ti
• 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: 16.2024 ± 0.0006 Å
• b: 10.732 ± 0.0004 Å
• c: 16.4713 ± 0.0006 Å
• α: 90°
• β: 95.448 ± 0.003°
• γ: 90°
• Cell volume: 2851.16 ± 0.18 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0896
• Residual factor for significantly intense reflections: 0.0412
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 0.767
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No