Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 4514597
Preview
| Coordinates | 4514597.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C22 H18 Cl N2 O2.5 |
|---|---|
| Calculated formula | C22 H18 Cl N2 O2.5 |
| SMILES | COc1cc2[nH+]c3c4ccccc4c4ccccc4c3nc2cc1OC.[Cl-].O |
| Title of publication | Stimuli-Responsive Room-Temperature N-Heteroacene Liquid: In Situ Observation of the Self-Assembling Process and Its Multiple Properties. |
| Authors of publication | Isoda, Kyosuke; Ishiyama, Tatsuya; Mutoh, Yuichiro; Matsukuma, Daisuke |
| Journal of publication | ACS applied materials & interfaces |
| Year of publication | 2019 |
| Journal volume | 11 |
| Journal issue | 12 |
| Pages of publication | 12053 - 12062 |
| a | 20.075 ± 0.008 Å |
| b | 7.074 ± 0.003 Å |
| c | 25.586 ± 0.01 Å |
| α | 90° |
| β | 105.098 ± 0.005° |
| γ | 90° |
| Cell volume | 3508 ± 2 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.1401 |
| Residual factor for significantly intense reflections | 0.0788 |
| Weighted residual factors for significantly intense reflections | 0.1795 |
| Weighted residual factors for all reflections included in the refinement | 0.2121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514597.cif |
| 254431 | 2020-07-21 | cif/4 Fixing Z values and formulae |
4514597.cif |
| 219781 | 2019-10-28 | cif/ Adding structures of 4514597 via cif-deposit CGI script. |
4514597.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.