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Information card for entry 1540585
Preview
Coordinates | 1540585.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C109.5 H36 N3 S5 Sc3 |
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Calculated formula | C109.5 H36 N3 S5 Sc3 |
SMILES | [C-]12c3c4c5c6C1(c1c7c8c2c2c3c3c9c4c4c%10c5c5c6c6c1c1c7c7c%11c8c8c2c2c3c3c%12c9c4c4c9c%10c%10c5c5c6c6c1c1c7c7c%13c%11c8c8c2c3c2c3c%12c4c4c%11c9c%10c9c5c6c5c1c7c1c6c%13c8c2c6c(c34)c2c%11c9c5c12)c1c[n+](cn1c1c(cccc1C(C)C)C(C)C)c1c(cccc1C(C)C)C(C)C.C(=S)=S.C(=S)=S.S=C=S.N([Sc])([Sc])[Sc] |
Title of publication | Sc3N@Ih-C80as a novel Lewis acid to trap abnormal N-heterocyclic carbenes: the unprecedented formation of a singly bonded [6,6,6]-adduct |
Authors of publication | Chen, Muqing; Bao, Lipiao; Ai, Min; Shen, Wangqiang; Lu, Xing |
Journal of publication | Chem. Sci. |
Year of publication | 2016 |
Journal volume | 7 |
Journal issue | 3 |
Pages of publication | 2331 |
a | 10.9903 ± 0.0019 Å |
b | 17.558 ± 0.003 Å |
c | 19.758 ± 0.004 Å |
α | 99.562 ± 0.003° |
β | 105.779 ± 0.003° |
γ | 107.217 ± 0.003° |
Cell volume | 3376.1 ± 1.1 Å3 |
Cell temperature | 90 ± 2 K |
Ambient diffraction temperature | 90 ± 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 | 0.1272 |
Residual factor for significantly intense reflections | 0.0784 |
Weighted residual factors for significantly intense reflections | 0.205 |
Weighted residual factors for all reflections included in the refinement | 0.2401 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.046 |
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/1540585.html
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Users of the data should acknowledge the original authors of the
structural data.