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Information card for entry 3000604
Preview
| Coordinates | 3000604.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H6 O4 |
|---|---|
| Calculated formula | C7 H6 O4 |
| Title of publication | Beyond serendipity: uncovering novel ratiometric urea-24DHBA cocrystals through mechanochemistry and MicroED |
| Authors of publication | Bania, Ankur; Gogoi, Diptajyoti; Kalita, Nabadeep; Nakane, Takanori; Kawamoto, Akihiro; Althubeiti, Khaled; Sasaki, Toshiyuki; Kurisu, Genji; Thakuria, Ranjit |
| Journal of publication | Chemical Communications |
| Year of publication | 2025 |
| Journal volume | 61 |
| Pages of publication | 16198 - 16201 |
| a | 3.674 ± 0.0006 Å |
| b | 22.23 ± 0.002 Å |
| c | 8.0598 ± 0.0008 Å |
| α | 90° |
| β | 99.801 ± 0.015° |
| γ | 90° |
| Cell volume | 648.66 ± 0.14 Å3 |
| Cell temperature | 79 K |
| Ambient diffraction temperature | 79 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 | 0.2006 |
| Weighted residual factors for significantly intense reflections | 0.4061 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.167 |
| Diffraction radiation probe | electron |
| Diffraction radiation wavelength | 0.02508 Å |
| Diffraction radiation type | electron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 303466 (current) | 2025-11-28 | cif/ Updating files of 3000604 Original log message: Releasing structure 3000604 into public domain as published material by including journal information. |
3000604.cif |
| 300129 | 2025-06-19 | cif/ Adding structures of 3000604 via cif-deposit CGI script. |
3000604.cif |
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Users of the data should acknowledge the original authors of the
structural data.