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Information card for entry 1508017
Preview
| Coordinates | 1508017.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Common name | #4169-C66Cl6/3 |
|---|---|
| Formula | C66 Cl6 |
| Calculated formula | C66 Cl6 |
| SMILES | ClC12c3c4c5c6c7c8c9c%10c%11c%12c(C%13(Cl)C%14(Cl)C%12(Cl)c%12c%15c%16c%17c(c2c2c%18c%19c%20c%21c%22c%23c%24c%25c%26c%27c(c%10c8c8c%10c7c7c6c3c2c%20c7c%21c%10c(c%22%25)c%278)c2c%11c%12c3c%16c(c(c%19%23)c%17%18)c%24c3c%262)C%15(Cl)C%14=C1C4%13Cl)c59 |
| 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 | 10.812 ± 0.002 Å |
| b | 19.202 ± 0.004 Å |
| c | 17.156 ± 0.004 Å |
| α | 90° |
| β | 105.162 ± 0.004° |
| γ | 90° |
| Cell volume | 3437.8 ± 1.3 Å3 |
| Cell temperature | 273 ± 2 K |
| Ambient diffraction temperature | 273 ± 2 K |
| Number of distinct elements | 2 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1014 |
| Residual factor for significantly intense reflections | 0.0803 |
| Weighted residual factors for significantly intense reflections | 0.2032 |
| Weighted residual factors for all reflections included in the refinement | 0.2203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.056 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176729 (current) | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 1. |
1508017.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508017.cif |
| 62563 | 2012-07-09 | cif/ Adding structures of 1508017 via cif-deposit CGI script. |
1508017.cif |
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