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Information card for entry 1508016
Preview
Coordinates | 1508016.cif |
---|---|
Original paper (by DOI) | HTML |
Common name | #864-C56Cl12/2 |
---|---|
Formula | C59.5 H4 Cl12 |
Calculated formula | C59.5 H4 Cl12 |
SMILES | C12C3(C4(C5(C6(c7c8c9c%10c%11c%12c%13c%14c%15C%16(C%17(c%14c%14C%18(c%19c(c%20C(c%21c%22c%23c(C%24(C%25(c(c%10C8(c(c%23%25)c6%21)Cl)c%12c%15%24)Cl)Cl)c%16c(c%17%19)c%20%22)(C=25)Cl)C1(c1c%18c2c5c(c31)c(c9c5c%11c%13c%142)c47)Cl)Cl)Cl)Cl)Cl)Cl)Cl)Cl.Cc1ccccc1 |
Title of publication | Chlorofullerenes featuring triple sequentially fused pentagons. |
Authors of publication | Tan, Yuan-Zhi; Li, Jia; Zhu, Feng; Han, Xiao; Jiang, Wen-Sheng; Huang, Rong-Bin; Zheng, Zhiping; Qian, Zhuo-Zhen; Chen, Rui-Ting; Liao, Zhao-Jiang; Xie, Su-Yuan; Lu, Xin; Zheng, Lan-Sun |
Journal of publication | Nature chemistry |
Year of publication | 2010 |
Journal volume | 2 |
Journal issue | 4 |
Pages of publication | 269 - 273 |
a | 17.919 ± 0.003 Å |
b | 36.241 ± 0.006 Å |
c | 12.291 ± 0.002 Å |
α | 90° |
β | 90.174 ± 0.003° |
γ | 90° |
Cell volume | 7982 ± 2 Å3 |
Cell temperature | 273 ± 2 K |
Ambient diffraction temperature | 273 ± 2 K |
Number of distinct elements | 3 |
Space group number | 14 |
Hermann-Mauguin space group symbol | P 1 21/c 1 |
Hall space group symbol | -P 2ybc |
Residual factor for all reflections | 0.1215 |
Residual factor for significantly intense reflections | 0.1094 |
Weighted residual factors for significantly intense reflections | 0.2293 |
Weighted residual factors for all reflections included in the refinement | 0.2357 |
Goodness-of-fit parameter for all reflections included in the refinement | 1.21 |
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/1508016.html
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Users of the data should acknowledge the original authors of the
structural data.