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Information card for entry 7027516
Preview
Coordinates | 7027516.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C54 H57 B Si Zr2 |
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Calculated formula | C54 H57 B Si Zr2 |
SMILES | [Zr]123456789([C](#CC[Si](C)(C)C)[Zr]%10%11%12%13%14%15%16%17%18(C(=[C]1%10C)C)([cH]1[cH]%11[cH]%12[cH]%14[cH]%131)[cH]1[cH]%15[cH]%16[cH]%18[cH]%171)([cH]1[cH]3[cH]4[cH]5[cH]21)[cH]1[cH]7[cH]8[cH]9[cH]61.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1 |
Title of publication | Unexpected alkyl-substituent exchange during the formation of a cationic bis(zirconocene) complex that contains a planar four-co-ordinate carbon atom |
Authors of publication | Pflug, Jörg; Fröhlich, Roland; Erker, Gerhard |
Journal of publication | Journal of the Chemical Society, Dalton Transactions |
Year of publication | 1999 |
Journal issue | 15 |
Pages of publication | 2551 |
a | 25.643 ± 0.001 Å |
b | 18.965 ± 0.001 Å |
c | 9.398 ± 0.001 Å |
α | 90° |
β | 90° |
γ | 90° |
Cell volume | 4570.4 ± 0.6 Å3 |
Cell temperature | 198 ± 2 K |
Ambient diffraction temperature | 198 ± 2 K |
Number of distinct elements | 5 |
Space group number | 33 |
Hermann-Mauguin space group symbol | P n a 21 |
Hall space group symbol | P 2c -2n |
Residual factor for all reflections | 0.041 |
Residual factor for significantly intense reflections | 0.032 |
Weighted residual factors for significantly intense reflections | 0.0704 |
Weighted residual factors for all reflections included in the refinement | 0.0744 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
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/7027516.html
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Users of the data should acknowledge the original authors of the
structural data.