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Information card for entry 4071891
Preview
Coordinates | 4071891.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C33 H59 B9 Cl Na O6 Zr |
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Calculated formula | C33 H59 B9 Cl Na O6 Zr |
SMILES | [Zr]123456789(Cl)([C]%10%11%12([BH]%13%141[BH]1%157[BH]7%168[CH]89%10[BH]9%10%16[BH]%16%157[BH]7%141[BH]1%11%13[BH]%1289[BH]%10%1671)C(C)(C)[c]12[c]23cccc[c]42[cH]5[cH]61)Cc1ccccc1.[Na]123([O](C)CC[O]1C)([O](C)CC[O]2C)[O](C)CC[O]3C |
Title of publication | Synthesis, Structure, and Reactivity of Group 4 Metallacarboranes Bearing the Ligand [Me2C(C9H6)(C2B9H10)]3− |
Authors of publication | Liu, Dongmei; Wang, Yaorong; Chan, Hoi-Shan; Tang, Yong; Xie, Zuowei |
Journal of publication | Organometallics |
Year of publication | 2008 |
Journal volume | 27 |
Journal issue | 20 |
Pages of publication | 5295 |
a | 12.265 ± 0.003 Å |
b | 13.11 ± 0.003 Å |
c | 13.761 ± 0.003 Å |
α | 78.22 ± 0.03° |
β | 83.36 ± 0.03° |
γ | 84.01 ± 0.03° |
Cell volume | 2144.1 ± 0.9 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 7 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.0825 |
Residual factor for significantly intense reflections | 0.0627 |
Weighted residual factors for significantly intense reflections | 0.1538 |
Weighted residual factors for all reflections included in the refinement | 0.1663 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
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/4071891.html
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Users of the data should acknowledge the original authors of the
structural data.