Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4119180
Preview
| Coordinates | 4119180.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C94 H22 S4 |
|---|---|
| Calculated formula | C94 H22 S4 |
| SMILES | c12ccc(C(=c3ccc(s3)=CC=c3ccc(=C(c4ccc(s4)C=C2)c2ccccc2)s3)c2ccccc2)s1.c12c3c4c5c6c2c2c7c1c1c8c3c3c4c4c9c5c5c%10c%11c%12c%13c%14c%15c%16c%17c%18c%15c%15c%19c%14c%14c%20c(c7c7c%20c%19c%19c%15c%15c%18c(c4c%17c9c%10c%12%16)c3c%15c8c%19c17)c1c2c(c65)c%11c1c%13%14 |
| Title of publication | Fullerene/Sulfur-Bridged Annulene Cocrystals: Two-Dimensional Segregated Heterojunctions with Ambipolar Transport Properties and Photoresponsivity |
| Authors of publication | Jing Zhang; Jiahui Tan; Zhiying Ma; Wei Xu; Guangyao Zhao; Hua Geng; Chong'an Di; Wenping Hu; Zhigang Shuai; Kamaljit Singh; Daoben Zhu |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2013 |
| Journal volume | 135 |
| Pages of publication | 558 - 561 |
| a | 13.225 ± 0.0011 Å |
| b | 13.299 ± 0.0012 Å |
| c | 14.98 ± 0.0014 Å |
| α | 90° |
| β | 101.276 ± 0.005° |
| γ | 90° |
| Cell volume | 2583.8 ± 0.4 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 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 | 0.1099 |
| Residual factor for significantly intense reflections | 0.096 |
| Weighted residual factors for significantly intense reflections | 0.2207 |
| Weighted residual factors for all reflections included in the refinement | 0.2267 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.15 |
| Diffraction radiation wavelength | 0.71075 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 178962 (current) | 2016-03-22 | cif/4/11/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 4/11/91. |
4119180.cif |
| 103250 | 2014-02-27 | cif/ Adding structures of 4119180 via cif-deposit CGI script. |
4119180.cif |
All data in the COD and the database itself are dedicated to the
public domain and licensed under the
CC0
License
.
Users of the data should acknowledge the original authors of the
structural data.