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Information card for entry 7230114
Preview
| Coordinates | 7230114.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C30 H40 N8 O5 |
|---|---|
| Calculated formula | C30 H40 N8 O5 |
| Title of publication | Tailored supramolecular gel and microemulsion crystallization strategies – is isoniazid really monomorphic? |
| Authors of publication | Kennedy, Stuart R.; Jones, Christopher D.; Yufit, Dmitry S.; Nicholson, Catherine E.; Cooper, Sharon J.; Steed, Jonathan W. |
| Journal of publication | CrystEngComm |
| Year of publication | 2018 |
| Journal volume | 20 |
| Journal issue | 10 |
| Pages of publication | 1390 |
| a | 16.066 ± 0.005 Å |
| b | 16.264 ± 0.005 Å |
| c | 25.721 ± 0.008 Å |
| α | 95.908 ± 0.004° |
| β | 98.689 ± 0.003° |
| γ | 94.564 ± 0.004° |
| Cell volume | 6577 ± 4 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1927 |
| Residual factor for significantly intense reflections | 0.0879 |
| Weighted residual factors for significantly intense reflections | 0.1974 |
| Weighted residual factors for all reflections included in the refinement | 0.2278 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.968 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.6889 Å |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301866 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/23/ Each referenced PubChem compound corresponds to the full crystal structure. |
7230114.cif |
| 228896 | 2019-11-17 | cif/ Updating files of 7230114, 7230115, 7230116, 7230117, 7230118, 7230119 Original log message: Adding full bibliography for 7230114--7230119.cif. |
7230114.cif |
| 206381 | 2018-02-13 | cif/ Adding structures of 7230114, 7230115, 7230116, 7230117, 7230118, 7230119 via cif-deposit CGI script. |
7230114.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.