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Information card for entry 4101461
Preview
Coordinates | 4101461.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C43 H63 B11 Ni O3 P2 |
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Calculated formula | C43 H63 B11 Ni O3 P2 |
SMILES | [Ni]12345([P](C=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[BH]167[BH]89%102[BH]2%113[BH]3%12%10[BH]%10%139[BH]968[BH]681[BH]1%14%15[BH]23([BH]%12%13[BH]%10961)[C]14%11%14[C]578%15CCC1.O1CCCC1.O1CCCC1.O1CCCC1 |
Title of publication | Synthesis, structure, and reactivity of 13-vertex carboranes and 14-vertex metallacarboranes. |
Authors of publication | Deng, Liang; Chan, Hoi-Shan; Xie, Zuowei |
Journal of publication | Journal of the American Chemical Society |
Year of publication | 2006 |
Journal volume | 128 |
Journal issue | 15 |
Pages of publication | 5219 - 5230 |
a | 10.9613 ± 0.0017 Å |
b | 11.7026 ± 0.0019 Å |
c | 20.509 ± 0.003 Å |
α | 82.866 ± 0.004° |
β | 80.038 ± 0.004° |
γ | 67.554 ± 0.004° |
Cell volume | 2389.9 ± 0.7 Å3 |
Cell temperature | 293 ± 2 K |
Ambient diffraction temperature | 293 ± 2 K |
Number of distinct elements | 6 |
Space group number | 2 |
Hermann-Mauguin space group symbol | P -1 |
Hall space group symbol | -P 1 |
Residual factor for all reflections | 0.1585 |
Residual factor for significantly intense reflections | 0.0791 |
Weighted residual factors for significantly intense reflections | 0.2031 |
Weighted residual factors for all reflections included in the refinement | 0.264 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.019 |
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/4101461.html
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Users of the data should acknowledge the original authors of the
structural data.