Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 7243760
Preview
| Coordinates | 7243760.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C28 H23 N3 O3 S |
|---|---|
| Calculated formula | C28 H23 N3 O3 S |
| SMILES | S(=O)(=O)(Nc1ccc(Oc2ccccc2)cc1)c1ccccc1.n1ccc(cc1)c1ccncc1 |
| Title of publication | Relationship between crystal shape and unit cell shape: crystal shape modification via co-crystallization toward SXRD-suitable crystals |
| Authors of publication | Okayasu, Misaki; Kikkawa, Shoko; Hikawa, Hidemasa; Azumaya, Isao |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 44 |
| Pages of publication | 7760 - 7770 |
| a | 14.8313 ± 0.0005 Å |
| b | 16.0368 ± 0.0007 Å |
| c | 20.2334 ± 0.0007 Å |
| α | 90° |
| β | 91.974 ± 0.003° |
| γ | 90° |
| Cell volume | 4809.6 ± 0.3 Å3 |
| Cell temperature | 93 K |
| Ambient diffraction temperature | 93 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 | 0.1054 |
| Residual factor for significantly intense reflections | 0.057 |
| Weighted residual factors for significantly intense reflections | 0.119 |
| Weighted residual factors for all reflections included in the refinement | 0.1376 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.022 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 292638 (current) | 2024-06-28 | cif/7: Fixing Z values and formulae |
7243760.cif |
| 271160 | 2021-12-07 | cif/ Updating files of 7243759, 7243760, 7243761, 7243762, 7243763, 7243764, 7243765, 7243766, 7243767, 7243768, 7243769, 7243770, 7243771, 7243772, 7243773, 7243774, 7243775, 7243776 Original log message: Adding full bibliography for 7243759--7243776.cif. |
7243760.cif |
| 270112 | 2021-10-29 | cif/ Adding structures of 7243759, 7243760, 7243761, 7243762, 7243763, 7243764, 7243765, 7243766, 7243767, 7243768, 7243769, 7243770, 7243771, 7243772, 7243773, 7243774, 7243775, 7243776 via cif-deposit CGI script. |
7243760.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.