Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7218126
Preview
| Coordinates | 7218126.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C56 H84 N2 O2 S2 |
|---|---|
| Calculated formula | C56 H84 N2 O2 S2 |
| SMILES | c12ccccc1SC(=CC1=C([O-])C(=Cc3[n+](c4ccccc4s3)CCCCCCCCCCCCCCCCCC)C1=O)N2CCCCCCCCCCCCCCCCCC |
| Title of publication | Effects of alkyl chain substitution on the crystal structure of benzothiazole-derived squarylium dyes |
| Authors of publication | Ueji, Kan; Ichimura, Shuhei; Tamaki, Yoshinori; Miyamura, Kazuo |
| Journal of publication | CrystEngComm |
| Year of publication | 2014 |
| Journal volume | 16 |
| Journal issue | 43 |
| Pages of publication | 10139 |
| a | 7.7947 ± 0.001 Å |
| b | 9.4518 ± 0.0012 Å |
| c | 18.843 ± 0.003 Å |
| α | 90.701 ± 0.002° |
| β | 94.869 ± 0.003° |
| γ | 113.934 ± 0.002° |
| Cell volume | 1262.6 ± 0.3 Å3 |
| Cell temperature | 173 K |
| Ambient diffraction temperature | 173 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.126 |
| Residual factor for significantly intense reflections | 0.0491 |
| Weighted residual factors for significantly intense reflections | 0.0907 |
| Weighted residual factors for all reflections included in the refinement | 0.1467 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.749 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 180512 (current) | 2016-03-26 | cif/7/21/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 7/21/81. |
7218126.cif |
| 126364 | 2014-11-06 | cif/ Updating files of 7218117, 7218118, 7218119, 7218120, 7218121, 7218122, 7218123, 7218124, 7218125, 7218126 Original log message: Adding full bibliography for 7218117--7218126.cif. |
7218126.cif |
| 123825 | 2014-09-16 | cif/ Adding structures of 7218117, 7218118, 7218119, 7218120, 7218121, 7218122, 7218123, 7218124, 7218125, 7218126 via cif-deposit CGI script. |
7218126.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.