Information card for entry 4118681

Structure parameters

• Formula: C32 H47 N Ti
• Calculated formula: C32 H47 N Ti
• SMILES: c1(c(cccc1C(C)C)C(C)C)N=[Ti]12345678([c]9([c]1([c]2([c]3([c]49C)C)C)C)C)[c]1([c]8([c]7([c]6([c]51C)C)C)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: 10.7229 ± 0.0002 Å
• b: 16.273 ± 0.0003 Å
• c: 16.3219 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2848.07 ± 0.09 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.0955
• Goodness-of-fit parameter for all reflections included in the refinement: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No