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Information card for entry 3000560
Preview
| Coordinates | 3000560.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | XRDa |
| Formula | C12.29 H11.76 N2.29 O7.18 |
|---|---|
| Calculated formula | C12.29 H11.73 N2.29 O7.19 |
| 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 | 27.933 Å |
| b | 15.206 Å |
| c | 7.146 Å |
| α | 90° |
| β | 109.13° |
| γ | 90° |
| Cell volume | 2867.64 Å3 |
| Cell temperature | 79 K |
| Ambient diffraction temperature | 79 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.2584 |
| Residual factor for significantly intense reflections | 0.1444 |
| Weighted residual factors for significantly intense reflections | 0.3735 |
| Weighted residual factors for all reflections included in the refinement | 0.409 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.978 |
| 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) |
3000560.cif |
| 299263 | 2025-04-11 | edited link to XRDa archive. Name XRDA changed to XRDa. |
3000560.cif |
| 299250 | 2025-04-10 | Adding link to raw diffraction data in the XRDa archive. cif/3/00/05/ (saulius@pterodaktilis) |
3000560.cif |
| 297456 | 2025-01-24 | cif/ Updating files of 3000560 Original log message: Releasing structure 3000560 into public domain as published material. |
3000560.cif |
| 293638 | 2024-08-02 | cif/ Updating files of 3000560 Original log message: Author list was corrected. |
3000560.cif |
| 293636 | 2024-08-02 | cif/ Adding structures of 3000560 via cif-deposit CGI script. |
3000560.cif |
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Users of the data should acknowledge the original authors of the
structural data.