Information card for entry 4118676

Structure parameters

• Formula: C34 H48 N4 Ti2
• Calculated formula: C34 H48 N4 Ti2
• 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: 8.9445 ± 0.0003 Å
• b: 8.9445 ± 0.0003 Å
• c: 20.4004 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1632.12 ± 0.14 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 121
• Hermann-Mauguin space group symbol: I -4 2 m
• Hall space group symbol: I -4 2
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1189
• Weighted residual factors for all reflections included in the refinement: 0.1242
• Goodness-of-fit parameter for all reflections included in the refinement: 1.11
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No