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Information card for entry 4105906
Preview
Coordinates | 4105906.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H42 N2 Si2 Zr |
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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 Å3 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4105906.html
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Users of the data should acknowledge the original authors of the
structural data.