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Information card for entry 7112980
Preview
| Coordinates | 7112980.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C97 H32 Cl3 N5 |
|---|---|
| Calculated formula | C97 H32 Cl3 N5 |
| SMILES | Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.N#CC1=C(C(=C(C#N)C#N)[C@@]23[C@@]41[C@]1(c5c6[C@@]2(c2c7c8c9c%10c%11c%12c%13c%14c%15c(c5c5c1c1c%16c%17c5c%15c5c%17c%15c%17c%18c5c%14c%11c%18c5c%11c%17c%14c%17c%18c%11c(c%105)c8c5c7c3c3c(c%185)c%17c(c%16c%15%14)c1c43)c%13c6c2c9%12)C(C)C)C#N)c1ccc(N(C)C)cc1.Clc1ccccc1.Clc1ccccc1.Clc1ccccc1.N#CC1=C(C(=C(C#N)C#N)[C@]23[C@]41[C@@]1(c5c6[C@]2(c2c7c8c9c%10c%11c%12c%13c%14c%15c(c5c5c1c1c%16c%17c5c%15c5c%17c%15c%17c%18c5c%14c%11c%18c5c%11c%17c%14c%17c%18c%11c(c%105)c8c5c7c3c3c(c%185)c%17c(c%16c%15%14)c1c43)c%13c6c2c9%12)C(C)C)C#N)c1ccc(N(C)C)cc1 |
| Title of publication | Unprecedented thermal rearrangement of push-pull-chromophore-[60]fullerene conjugates: formation of chiral 1,2,9,12-tetrakis-adducts. |
| Authors of publication | Yamada, Michio; Schweizer, W. Bernd; Schoenebeck, Franziska; Diederich, François |
| Journal of publication | Chemical communications (Cambridge, England) |
| Year of publication | 2010 |
| Journal volume | 46 |
| Journal issue | 29 |
| Pages of publication | 5334 - 5336 |
| a | 9.962 ± 0.0007 Å |
| b | 17.8492 ± 0.0009 Å |
| c | 18.4538 ± 0.0012 Å |
| α | 64.282 ± 0.003° |
| β | 84.813 ± 0.002° |
| γ | 85.112 ± 0.002° |
| Cell volume | 2940.3 ± 0.3 Å3 |
| Cell temperature | 123 K |
| Ambient diffraction temperature | 123 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1841 |
| Residual factor for significantly intense reflections | 0.12 |
| Weighted residual factors for significantly intense reflections | 0.2542 |
| Weighted residual factors for all reflections included in the refinement | 0.2873 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.432 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176453 (current) | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 7. |
7112980.cif |
| 112194 | 2014-04-30 | cif/ Adding structures of 7112978, 7112979, 7112980 via cif-deposit CGI script. |
7112980.cif |
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Users of the data should acknowledge the original authors of the
structural data.