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Information card for entry 1508344
Preview
Coordinates | 1508344.cif |
---|---|
Original paper (by DOI) | HTML |
Formula | C82 H29 Cl9 N2 O4.16 |
---|---|
Calculated formula | C82 H29 Cl9 N2 O4.155 |
SMILES | ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl.O1C(=Nc2ccc(cc2)C(C)(C)C)c2c(C1=Nc1ccc(cc1)C(C)(C)C)c1c3c4C(=O)c5c6C(=O)c7c8C(=O)c9c%10c2c2c1c1c3c3c%11c4c5c4c5c6c7c6c7c8c9c8c9c%10c2c2c1c1c3c3c%11c4c4c5c6c5c6c4c3c3c1c2c9c(c63)c8c75.O |
Title of publication | Head-to-Tail and Back-to-Back Dimerization of an Open-Cage Fullerene Derivative through π-π Interaction-Based Self-Assembly. |
Authors of publication | Liu, Shuming; Zhang, Qianyan; Yu, Yuming; Gan, Liangbing |
Journal of publication | Organic letters |
Year of publication | 2012 |
Journal volume | 14 |
Journal issue | 15 |
Pages of publication | 4002 - 4005 |
a | 13.593 ± 0.003 Å |
b | 14.451 ± 0.004 Å |
c | 15.435 ± 0.004 Å |
α | 105.313 ± 0.005° |
β | 91.45 ± 0.004° |
γ | 91.371 ± 0.004° |
Cell volume | 2921.9 ± 1.3 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 | 0.1013 |
Residual factor for significantly intense reflections | 0.0883 |
Weighted residual factors for significantly intense reflections | 0.2021 |
Weighted residual factors for all reflections included in the refinement | 0.2108 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.166 |
Diffraction radiation wavelength | 0.71073 Å |
Diffraction radiation type | MoKα |
Has coordinates | Yes |
Has disorder | Yes |
Has Fobs | No |
For the version history of this entry, please navigate to main COD server.
The link is: https://www.crystallography.net/1508344.html
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Users of the data should acknowledge the original authors of the
structural data.