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Information card for entry 7052565
Preview
| Coordinates | 7052565.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C90 H8 Cl6 F24 |
|---|---|
| Calculated formula | C90 H8 Cl6 F24 |
| SMILES | C12(c3c4C5(c6c1c1c7c2c2C8(c3c3c9c4c4c5c5C%10(c6c6c%11c%12c%13C%14(c%15c%16C%17(c%13c%13c%18c%17c%17C%19(c%16c%16c%20c%15c%15c%14c(c5c5c4c4c9c9C3(c3c8c8c2c2c7c(c(c16)c%11%13)c%18c2c%17c8c%19c3C%16(c9c%20c4c%155)C(F)(F)F)C(F)(F)F)C%10%12Cl)C(F)(F)F)C(F)(F)F)C(F)(F)F)Cl)C(F)(F)F)C(F)(F)F)C(F)(F)F.c1(c(cccc1)Cl)Cl.c1(c(cccc1)Cl)Cl |
| Title of publication | Regioselective near-equatorial chlorination of Cs-C70(CF3)8 |
| Authors of publication | Goryunkov, Alexey A.; Samokhvalova, Nadezhda A.; Khavrel, Pavel A.; Belov, Nikita M.; Markov, Vitaliy Yu.; Sidorov, Lev N.; Troyanov, Sergey I. |
| Journal of publication | New Journal of Chemistry |
| Year of publication | 2011 |
| Journal volume | 35 |
| Journal issue | 1 |
| Pages of publication | 32 |
| a | 11.4051 ± 0.0003 Å |
| b | 19.155 ± 0.0005 Å |
| c | 26.914 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 5879.8 ± 0.3 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 57 |
| Hermann-Mauguin space group symbol | P b c m |
| Hall space group symbol | -P 2c 2b |
| Residual factor for all reflections | 0.1015 |
| Residual factor for significantly intense reflections | 0.0944 |
| Weighted residual factors for significantly intense reflections | 0.2129 |
| Weighted residual factors for all reflections included in the refinement | 0.2132 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.135 |
| Diffraction radiation wavelength | 0.905 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180079 (current) | 2016-03-26 | cif/7/05/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/05/25. |
7052565.cif |
| 120112 | 2014-07-12 | Adding DOIs to range 7 structures. | 7052565.cif |
| 35909 | 2012-02-26 | cif/7/: reorganising range 7 into a prefix-directory tree. | 7052565.cif |
| 14954 | 2011-03-12 | ../uploads/cif-deposit/cod/cif Adding structures of 7052565 via cif-deposit CGI script. |
7052565.cif |
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Users of the data should acknowledge the original authors of the
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