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Information card for entry 4105904
Preview
Coordinates | 4105904.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C25 H42 N2 Si2 Ti |
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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 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 | 0.1002 |
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 |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/4105904.html
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Users of the data should acknowledge the original authors of the
structural data.