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Information card for entry 7241094
Preview
| Coordinates | 7241094.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C20 H16 N4 O6 |
|---|---|
| Calculated formula | C20 H16 N4 O6 |
| Title of publication | Quantitative analysis of intermolecular interactions in cocrystals and a pair of polymorphous cocrystal hydrates from 1,4-dihydroquinoxaline-2,3-dione and 1H-benzo[d]imidazol-2(3H)-one with 2,5-dihydroxy-1,4-benzoquinones: A combined X-ray structure and theoretical analysis |
| Authors of publication | Sosa-Rivadeneyra, Martha Virginia; Perumal, Venkatesan; Flores-Manuel, Fermin; Bernès, Sylvain; Höpfl, Herbert; Ceron, Margarita; Thamotharan, Subbiah; Percino, M. Judith |
| Journal of publication | CrystEngComm |
| Year of publication | 2020 |
| a | 5.2947 ± 0.0006 Å |
| b | 8.124 ± 0.0007 Å |
| c | 20.88 ± 0.003 Å |
| α | 90° |
| β | 90.109 ± 0.009° |
| γ | 90° |
| Cell volume | 898.13 ± 0.18 Å3 |
| Cell temperature | 295 ± 1 K |
| Ambient diffraction temperature | 295 ± 1 K |
| Number of distinct elements | 4 |
| 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 | 0.0574 |
| Residual factor for significantly intense reflections | 0.0398 |
| Weighted residual factors for significantly intense reflections | 0.0938 |
| Weighted residual factors for all reflections included in the refinement | 0.1021 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.906 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.56083 Å |
| Diffraction radiation type | AgKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301870 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 7/24/ Each referenced PubChem compound corresponds to the full crystal structure. |
7241094.cif |
| 255571 | 2020-08-22 | cif/ Adding structures of 7241093, 7241094, 7241095, 7241096, 7241097 via cif-deposit CGI script. |
7241094.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.