Crystallography Open Database
- COD Home
- Accessing COD Data
- Add Your Data
- Documentation
Information card for entry 3000589
Preview
| Coordinates | 3000589.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | XRDa |
| Formula | C16 H16 O8 |
|---|---|
| Calculated formula | C16 H16 O8 |
| Title of publication | Application of multiple small-wedge synchrotron crystallography for post-reaction structural characterization of a stimuli-responsive small-molecule crystal |
| Authors of publication | Sasaki, Toshiyuki; Nakane, Takanori; Takimoto, Kazuyoshi; Ichiyanagi, Kouhei; Mori, Yuki; Baba, Seiki; Sakai, Naoki; Kurisu, Genji; Miyata, Mikiji; Uno, Takahiro; Itoh, Takahito |
| Journal of publication | Bulletin of the Chemical Society of Japan |
| Year of publication | 2025 |
| Journal volume | 98 |
| a | 8.7157 ± 0.0005 Å |
| b | 6.7991 ± 0.0003 Å |
| c | 12.3904 ± 0.0007 Å |
| α | 90° |
| β | 101.692 ± 0.006° |
| γ | 90° |
| Cell volume | 719.01 ± 0.07 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 3 |
| 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 | 0.0541 |
| Residual factor for significantly intense reflections | 0.0477 |
| Weighted residual factors for significantly intense reflections | 0.1378 |
| Weighted residual factors for all reflections included in the refinement | 0.1472 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.077 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301392 (current) | 2025-07-29 | cif/ Updating files of 3000589 Original log message: Releasing structure 3000589 into public domain as published material. |
3000589.cif |
| 300016 | 2025-06-09 | cif/ Updating files of 3000589 Original log message: Re-refinement of the structure. Hydrogen atoms were located from difference Fourier maps and refined, replacing the previous riding model (AFIX) treatment. |
3000589.cif |
| 297917 | 2025-02-28 | cif/ Adding structures of 3000589 via cif-deposit CGI script. |
3000589.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.