Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4124308
Preview
| Coordinates | 4124308.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H36 Cl2 N2 O4 S4 |
|---|---|
| Calculated formula | C34 H36 Cl2 N2 O4 S4 |
| SMILES | c1(cc2c(s1)/C(=C1/c3c(cc(s3)Cl)/C(=C(\C#N)C(=O)OCCCCCCCC)S1)S/C2=C(/C#N)C(=O)OCCCCCCCC)Cl |
| Title of publication | Developing Quinoidal Fluorophores with Unusually Strong Red/Near-Infrared Emission. |
| Authors of publication | Ren, Longbin; Liu, Feng; Shen, Xingxing; Zhang, Cheng; Yi, Yuanping; Zhu, Xiaozhang |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 35 |
| Pages of publication | 11294 - 11302 |
| a | 5.4021 ± 0.0011 Å |
| b | 8.6247 ± 0.0017 Å |
| c | 19.004 ± 0.004 Å |
| α | 77.45 ± 0.03° |
| β | 82.55 ± 0.03° |
| γ | 89.45 ± 0.03° |
| Cell volume | 856.8 ± 0.3 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1607 |
| Residual factor for significantly intense reflections | 0.1201 |
| Weighted residual factors for significantly intense reflections | 0.2965 |
| Weighted residual factors for all reflections included in the refinement | 0.3247 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4124308.cif |
| 176428 | 2016-02-13 | Replaced deprecated COD CIF data names with their more modern alternatives. The _cod_cif_authors_sg_Hall and _cod_cif_authors_sg_H-M data items were renamed to _cod_original_sg_symbol_Hall and _cod_cif_authors_sg_H-M respectively. |
4124308.cif |
| 160530 | 2015-10-06 | cif/ Updating files of 4124308 Original log message: Adding full bibliography for 4124308.cif. |
4124308.cif |
| 153776 | 2015-08-29 | cif/ Adding structures of 4124308 via cif-deposit CGI script. |
4124308.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.