Information card for entry 4105904

Structure parameters

• Formula: C25 H42 N2 Si2 Ti
• Calculated formula: C25 H42 N2 Si2 Ti
• SMILES: [Ti]123456789%10([N](=C(C1=C2[Si](C)(C)C)N([Si](C)(C)C)C(C)C)C(C)C)([cH]1[cH]%10[cH]3[cH]4[cH]51)[cH]1[cH]6[cH]7[cH]8[cH]91
• 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: 10.3611 ± 0.0011 Å
• b: 11.5566 ± 0.0013 Å
• c: 13.457 ± 0.002 Å
• α: 96.926 ± 0.006°
• β: 106.836 ± 0.006°
• γ: 116.529 ± 0.004°
• Cell volume: 1319.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1002
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.0956
• Weighted residual factors for all reflections included in the refinement: 0.1076
• Goodness-of-fit parameter for all reflections included in the refinement: 0.989
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No