Information card for entry 4105907

Structure parameters

• Formula: C50 H48 N4 Ti2
• Calculated formula: C50 H48 N4 Ti2
• Title of publication: Reactions of Group 4 Metallocene Alkyne Complexes with Carbodiimides: Experimental and Theoretical Studies of the Structure and Bonding of Five-Membered Hetero-Metallacycloallenes
• Authors of publication: Katharina Kaleta; Martin Ruhmann; Oliver Theilmann; Torsten Beweries; Subhendu Roy; Perdita Arndt; Alexander Villinger; Eluvathingal D. Jemmis; Axel Schulz; Uwe Rosenthal
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2011
• Journal volume: 133
• Pages of publication: 5463 - 5473
• a: 8.104 ± 0.0006 Å
• b: 10.3858 ± 0.0007 Å
• c: 12.3515 ± 0.0009 Å
• α: 94.436 ± 0.003°
• β: 94.238 ± 0.003°
• γ: 103.346 ± 0.003°
• Cell volume: 1003.96 ± 0.13 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1279
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1146
• Weighted residual factors for all reflections included in the refinement: 0.1328
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No