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Information card for entry 3000559
Preview
| Coordinates | 3000559.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | XRDa |
| Formula | C17.34 H18.5 N4.17 O7.5 |
|---|---|
| Calculated formula | C17.337 H18.5055 N4.1685 O7.5 |
| Title of publication | Tuning of a Hydrogen-Bonded Organic Framework by Liquid-Assisted Mechanosynthesis between Trans-Aconitic Acid and Isonicotinamide |
| Authors of publication | Gogoi, Diptajyoti; Sasaki, Toshiyuki; Kalita, Nabadeep; Sethi, Tapaswini; Ichiyanagi, Kouhei; Nakane, Takanori; Kawamoto, Akihiro; Das, Dinabandhu; Kurisu, Genji; Thakuria, Ranjit |
| Journal of publication | Chemistry A European Journal |
| Year of publication | 2025 |
| Journal volume | 31 |
| Pages of publication | e202403427(1) - e202403427(10) |
| a | 6.9875 ± 0.0001 Å |
| b | 15.1552 ± 0.0003 Å |
| c | 19.5219 ± 0.0004 Å |
| α | 78.119 ± 0.002° |
| β | 84.652 ± 0.002° |
| γ | 88.58 ± 0.002° |
| Cell volume | 2014.18 ± 0.07 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 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 | 0.0694 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for significantly intense reflections | 0.1886 |
| Weighted residual factors for all reflections included in the refinement | 0.1916 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.812 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299263 (current) | 2025-04-11 | edited link to XRDa archive. Name XRDA changed to XRDa. |
3000559.cif |
| 299251 | 2025-04-10 | Adding XRDa raw data link to the COD 3000559 entry. cif/3/00/05/ (saulius@pterodaktilis) |
3000559.cif |
| 297455 | 2025-01-24 | cif/ Updating files of 3000559 Original log message: Releasing structure 3000559 into public domain as published material. |
3000559.cif |
| 293635 | 2024-08-02 | cif/ Adding structures of 3000559 via cif-deposit CGI script. |
3000559.cif |
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Users of the data should acknowledge the original authors of the
structural data.