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Information card for entry 3000561
Preview
| Coordinates | 3000561.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | XRDa |
| Formula | C13.75 H14 N2 O7 |
|---|---|
| Calculated formula | C13.75 H14 N2 O7 |
| 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 | 7.003 Å |
| b | 15.214 Å |
| c | 27.473 Å |
| α | 90° |
| β | 86.94° |
| γ | 90° |
| Cell volume | 2922.9 Å3 |
| Cell temperature | 79 K |
| Ambient diffraction temperature | 79 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.2627 |
| Residual factor for significantly intense reflections | 0.154 |
| Weighted residual factors for significantly intense reflections | 0.3759 |
| Weighted residual factors for all reflections included in the refinement | 0.3972 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.975 |
| Diffraction radiation wavelength | 0.02508 Å |
| Diffraction radiation type | electrons |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 299432 (current) | 2025-04-28 | Adding previously removed R-factor data items and depositor comments on the number of used crystals to the entries 3000560 and 3000561. cif/ (saulius@pterodaktilis) |
3000561.cif |
| 299263 | 2025-04-11 | edited link to XRDa archive. Name XRDA changed to XRDa. |
3000561.cif |
| 299252 | 2025-04-10 | added link to XRDA archive. |
3000561.cif |
| 297457 | 2025-01-24 | cif/ Updating files of 3000561 Original log message: Releasing structure 3000561 into public domain as published material. |
3000561.cif |
| 293637 | 2024-08-02 | cif/ Adding structures of 3000561 via cif-deposit CGI script. |
3000561.cif |
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Users of the data should acknowledge the original authors of the
structural data.