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Information card for entry 7016980
Preview
| Coordinates | 7016980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C76 Cl33.84 |
|---|---|
| Calculated formula | C76 Cl33.826 |
| SMILES | ClC12c3c4c5c6c7c3C3(Cl)C8=C9C%10(Cl)C%11(Cl)C%12=C%13C(Cl)(C%14(Cl)C6(Cl)C6(Cl)C%15(Cl)c5c5c%16c4C4(Cl)C1(Cl)C1C%17=C(C23Cl)C9(Cl)C2(Cl)C%17(Cl)C3(Cl)C9(Cl)C=1C4(Cl)C1(Cl)C%16(Cl)C4(Cl)C%16=C%17C%18(Cl)C%19(Cl)C4=C1C9(Cl)c1c3c3c2c%10c2c%11c4C%13(Cl)C9(Cl)C%14=C6C6=C(C%15(Cl)C5%16Cl)C%17(Cl)C5(Cl)C6(Cl)C9(Cl)c4c4c5c%18c(c%191)c3c24)C7(Cl)C8%12Cl |
| Title of publication | C(76) fullerene chlorides and cage transformations. Structural and theoretical study. |
| Authors of publication | Ioffe, Ilya N.; Mazaleva, Olga N.; Chen, Chuanbao; Yang, Shangfeng; Kemnitz, Erhard; Troyanov, Sergey I. |
| Journal of publication | Dalton transactions (Cambridge, England : 2003) |
| Year of publication | 2011 |
| Journal volume | 40 |
| Journal issue | 41 |
| Pages of publication | 11005 - 11011 |
| a | 13.777 ± 0.0005 Å |
| b | 19.5282 ± 0.0008 Å |
| c | 24.855 ± 0.001 Å |
| α | 90° |
| β | 91.065 ± 0.002° |
| γ | 90° |
| Cell volume | 6685.8 ± 0.5 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 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 | 0.0865 |
| Residual factor for significantly intense reflections | 0.0794 |
| Weighted residual factors for significantly intense reflections | 0.1918 |
| Weighted residual factors for all reflections included in the refinement | 0.1962 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.905 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 179873 (current) | 2016-03-25 | cif/7/01/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/01/69. |
7016980.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7016980.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7016980.cif |
| 30009 | 2011-11-09 | ../uploads/cif-deposit/cod/cif Adding structures of 7016973, 7016974, 7016975, 7016976, 7016977, 7016978, 7016979, 7016980, 7016981 via cif-deposit CGI script. |
7016980.cif |
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