Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1572814
Preview
| Coordinates | 1572814.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 1 |
|---|---|
| Formula | C15 H9 Cl N4 |
| Calculated formula | C15 H9 Cl N4 |
| SMILES | Clc1c(/C=C(/c2[nH]c3c(n2)cccc3)C#N)ccnc1 |
| Title of publication | Solution and solid-state fluorescence emission from cyanostyrene molecules with multiple nitrogen atoms. |
| Authors of publication | Chen, Yang; Sahoo, Smruti Ranjan; Baryshnikov, Glib V.; Gao, Lei; Zhu, Zhijia; Wu, Hongwei |
| Journal of publication | Physical chemistry chemical physics : PCCP |
| Year of publication | 2024 |
| Journal volume | 26 |
| Journal issue | 42 |
| Pages of publication | 26816 - 26822 |
| a | 13.6775 ± 0.0008 Å |
| b | 7.0104 ± 0.0003 Å |
| c | 26.4013 ± 0.0012 Å |
| α | 90° |
| β | 95.209 ± 0.005° |
| γ | 90° |
| Cell volume | 2521 ± 0.2 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | I 1 2/a 1 |
| Hall space group symbol | -I 2ya |
| Residual factor for all reflections | 0.1269 |
| Residual factor for significantly intense reflections | 0.1047 |
| Weighted residual factors for significantly intense reflections | 0.2757 |
| Weighted residual factors for all reflections included in the refinement | 0.3062 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.104 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 296705 (current) | 2024-12-06 | cif/ Updating files of 1572814, 1572815 Original log message: Adding full bibliography for 1572814--1572815.cif. |
1572814.cif |
| 295375 | 2024-10-09 | cif/ Adding structures of 1572814, 1572815 via cif-deposit CGI script. |
1572814.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.