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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 |
| 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. |
1508016.cif |
| 137402 | 2015-05-27 | cif/1 Fixing Z values and formulae |
1508016.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508016.cif |
| 62562 | 2012-07-09 | cif/ Adding structures of 1508016 via cif-deposit CGI script. |
1508016.cif |
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Users of the data should acknowledge the original authors of the
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