Information card for entry 4105906

Structure parameters

• Formula: C33 H42 N2 Si2 Zr
• Calculated formula: C33 H42 N2 Si2 Zr
• SMILES: [cH]12[cH]3[cH]4[cH]5[cH]1[Zr]16789%102345([cH]2[cH]8[cH]7[cH]6[cH]12)C(=C9C(N(c1ccc(cc1)C)[Si](C)(C)C)=[N]%10c1ccc(cc1)C)[Si](C)(C)C
• 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: 16.8952 ± 0.0006 Å
• b: 31.7271 ± 0.0009 Å
• c: 11.7933 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6321.6 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0484
• Residual factor for significantly intense reflections: 0.0255
• Weighted residual factors for significantly intense reflections: 0.0506
• Weighted residual factors for all reflections included in the refinement: 0.0535
• Goodness-of-fit parameter for all reflections included in the refinement: 0.825
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No