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Information card for entry 4029593
Preview
| Coordinates | 4029593.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C79 H31 Cl2 F5 O9 |
|---|---|
| Calculated formula | C79 H31 Cl2 F5 O9 |
| SMILES | c1(c(c(c(c(c1F)F)F)F)F)[C@]12[C@]3(C4=C5C6=C3O[C@@]3(c7c1c1c8c2c2[C@]4(c4c9[C@]5(c5c%10[C@]6(c6c3c3c7c7c1c1c%11c8c8c2c4c2c4c9c5c5c9c%10c6c6c3c3c7c1c1c7c%11c8c2c2c4c5c4c(c72)c1c3c6c94)OOC(C)(C)C)OOC(C)(C)C)OOC(C)(C)C)O)O.C(Cl)Cl.c1(c(c(c(c(c1F)F)F)F)F)[C@@]12[C@@]3(C4=C5C6=C3O[C@]3(c7c1c1c8c2c2[C@@]4(c4c9[C@@]5(c5c%10[C@@]6(c6c3c3c7c7c1c1c%11c8c8c2c4c2c4c9c5c5c9c%10c6c6c3c3c7c1c1c7c%11c8c2c2c4c5c4c(c72)c1c3c6c94)OOC(C)(C)C)OOC(C)(C)C)OOC(C)(C)C)O)O.C(Cl)Cl |
| Title of publication | Pentafluorophenyl Transfer Reaction: Preparation of Pentafluorophenyl [60]Fullerene Adducts through Opening of Fullerene Epoxide Moiety with Trispentafluorophenylborane. |
| Authors of publication | Liang, Sisi; Xu, Liang; Jia, Zhenshan; Gan, Liangbing |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2014 |
| Journal volume | 79 |
| Journal issue | 12 |
| Pages of publication | 5794 - 5798 |
| a | 14.9459 ± 0.0004 Å |
| b | 19.7129 ± 0.0005 Å |
| c | 36.9458 ± 0.001 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 10885.2 ± 0.5 Å3 |
| Cell temperature | 180.01 ± 0.1 K |
| Ambient diffraction temperature | 180.01 ± 0.1 K |
| Number of distinct elements | 5 |
| Space group number | 61 |
| Hermann-Mauguin space group symbol | P b c a |
| Hall space group symbol | -P 2ac 2ab |
| Residual factor for all reflections | 0.0857 |
| Residual factor for significantly intense reflections | 0.0615 |
| Weighted residual factors for significantly intense reflections | 0.1443 |
| Weighted residual factors for all reflections included in the refinement | 0.1589 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.043 |
| Diffraction radiation wavelength | 0.7107 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178474 (current) | 2016-03-21 | cif/4/02/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/02/95. |
4029593.cif |
| 119185 | 2014-07-05 | cif/ Updating files of 4029593 Original log message: Adding full bibliography for 4029593.cif. |
4029593.cif |
| 115606 | 2014-06-05 | cif/ Adding structures of 4029593 via cif-deposit CGI script. |
4029593.cif |
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Users of the data should acknowledge the original authors of the
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