Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 1567606
Preview
| Coordinates | 1567606.cif |
|---|---|
| Structure factors | 1567606.hkl |
| Original IUCr paper | HTML |
| Common name | Ethidium heptafluorobutyrate |
|---|---|
| Chemical name | 3,8-Diamino-5-ethyl-6-phenylphenanthridin-5-ium 2,2,3,3,4,4,4-heptafluorobutyrate |
| Formula | C25 H20 F7 N3 O2 |
| Calculated formula | C25 H20 F7 N3 O2 |
| Title of publication | Ethidium heptafluorobutyrate |
| Authors of publication | Shimazaki, Runa; Sadakiyo, Masaaki |
| Journal of publication | IUCrData |
| Year of publication | 2022 |
| Journal volume | 7 |
| Journal issue | 9 |
| Pages of publication | x220884 |
| a | 12.1592 ± 0.0008 Å |
| b | 18.926 ± 0.0014 Å |
| c | 20.3097 ± 0.0017 Å |
| α | 90° |
| β | 91.474 ± 0.003° |
| γ | 90° |
| Cell volume | 4672.2 ± 0.6 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.1146 |
| Residual factor for significantly intense reflections | 0.0892 |
| Weighted residual factors for significantly intense reflections | 0.2023 |
| Weighted residual factors for all reflections included in the refinement | 0.2182 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.107 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 277751 (current) | 2022-09-09 | cif/ hkl/ Adding structures of 1567606 via cif-deposit CGI script. |
1567606.cif 1567606.hkl |
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.