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Information card for entry 4105905
Preview
Coordinates | 4105905.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C31 H50 N2 Si2 Zr |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4105905.html
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Users of the data should acknowledge the original authors of the
structural data.