Information card for entry 4105905

Structure parameters

• Formula: C31 H50 N2 Si2 Zr
• Calculated formula: C31 H50 N2 Si2 Zr
• SMILES: [Zr]123456789%10([N](=C(N([Si](C)(C)C)C%11CCCCC%11)C2=C1[Si](C)(C)C)C1CCCCC1)([cH]1[cH]4[cH]5[cH]6[cH]71)[cH]1[cH]8[cH]3[cH]%10[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: 10.4688 ± 0.0003 Å
• b: 12.266 ± 0.0004 Å
• c: 13.3377 ± 0.0004 Å
• α: 78.808 ± 0.001°
• β: 85.741 ± 0.001°
• γ: 69.627 ± 0.001°
• Cell volume: 1574.99 ± 0.08 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: 0.0344
• Residual factor for significantly intense reflections: 0.0278
• Weighted residual factors for significantly intense reflections: 0.0705
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No