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Information card for entry 1515591
Preview
| Coordinates | 1515591.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C310 H64 S4 |
|---|---|
| Calculated formula | C310 H64 S4 |
| SMILES | c12c3c4c5c1c1c6c7c2c2c8c3c3c9c8c8c%10c2c7c2c7c6c6c1c1c5c5c%11c%12c%13c%14c5c4c3c%14c3c9c4c8c5c%10c2c2c7c7c6c(c1%11)c1c%12c6c%13c3c4c3c6c(c2c53)c71.c12c3c4c5c1c1c6c7c2c2c8c3c3c9c8c8c%10c2c7c2c7c6c6c1c1c5c5c%11c%12c%13c%14c%15c%12c%12c5c4c3c%12c3c%15c4c5c%14c%12c%14c(c7c7c%12c%13c(c1%11)c67)c2c%10c(c8c4c93)c5%14.c1ccc(cc1)C.c12c3c4c5c1c1c6c7c2c2c8c3c3c9c8c8c%10c2c7c2c7c6c6c1c1c5c5c%11c%12c%13c%14c%15c%12c%12c5c4c3c%12c3c%15c4c5c%14c%12c%14c(c7c7c%12c%13c(c1%11)c67)c2c%10c(c5%14)c8c4c93.c12c3c4c5c1c1c6c7c2c2c8c3c3c9c8c8c%10c2c7c2c7c6c6c1c1c5c5c%11c%12c%13c%14c%15c%12c%12c5c4c3c%12c3c%15c4c5c%14c%12c%14c(c7c7c%12c%13c(c1%11)c67)c2c%10c(c5%14)c8c4c93.c1ccc(C)cc1.CCCCc1sc2c3c4c5c(c6ccccc6c6c5c5c(c7c6cc(s7)CCCC)c6sc(cc6c6c7ccccc7c(c4c56)c2c1)CCCC)c1cc(CCCC)sc31 |
| Title of publication | Shape-shifting in contorted dibenzotetrathienocoronenes |
| Authors of publication | Chiu, Chien-Yang; Kim, Bumjung; Gorodetsky, Alon A.; Sattler, Wesley; Wei, Sujun; Sattler, Aaron; Steigerwald, Michael; Nuckolls, Colin |
| Journal of publication | Chemical Science |
| Year of publication | 2011 |
| Journal volume | 2 |
| Journal issue | 8 |
| Pages of publication | 1480 |
| a | 22.514 ± 0.005 Å |
| b | 19.373 ± 0.004 Å |
| c | 19.548 ± 0.004 Å |
| α | 90° |
| β | 108.901 ± 0.003° |
| γ | 90° |
| Cell volume | 8066 ± 3 Å3 |
| Cell temperature | 150 ± 2 K |
| Ambient diffraction temperature | 150 ± 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 | 0.3184 |
| Residual factor for significantly intense reflections | 0.1623 |
| Weighted residual factors for significantly intense reflections | 0.3811 |
| Weighted residual factors for all reflections included in the refinement | 0.4275 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.724 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
1515591.cif |
| 111875 | 2014-04-28 | cif/ Adding structures of 1515588, 1515589, 1515590, 1515591 via cif-deposit CGI script. |
1515591.cif |
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Users of the data should acknowledge the original authors of the
structural data.