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Information card for entry 2310766
Preview
| Coordinates | 2310766.cif |
|---|---|
| Original IUCr paper | HTML |
| External links | PubChem |
| Formula | C18 H10 Cl2 N2 O4 |
|---|---|
| Calculated formula | C18 H10 Cl2 N2 O4 |
| Title of publication | Resonance-stabilized partial proton transfer in hydrogen bonds of incommensurate phenazine-chloranilic acid |
| Authors of publication | Noohinejad, Leila; Mondal, Swastik; Ali, Sk Imran; Dey, Somnath; van Smaalen, Sander; Schönleber, Andreas |
| Journal of publication | Acta Crystallographica, Section B: Structural Science, Crystal Engineering and Materials |
| Year of publication | 2015 |
| Journal volume | 71 |
| Journal issue | 2 |
| Pages of publication | 228 - 234 |
| a | 12.372 ± 0.0002 Å |
| b | 3.7649 ± 0.0005 Å |
| c | 16.831 ± 0.002 Å |
| α | 90° |
| β | 107.789 ± 0.007° |
| γ | 90° |
| Cell volume | 746.49 ± 0.14 Å3 |
| Cell temperature | 139 K |
| Ambient diffraction temperature | 139 K |
| Number of distinct elements | 5 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.072 |
| Residual factor for significantly intense reflections | 0.0449 |
| Weighted residual factors for significantly intense reflections | 0.0677 |
| Weighted residual factors for all reflections included in the refinement | 0.0713 |
| Goodness-of-fit parameter for significantly intense reflections | 2.78 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.08 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.56 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301809 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/31/ Each referenced PubChem compound corresponds to the full crystal structure. |
2310766.cif |
| 201409 | 2017-09-28 | cif/2/31/07/ Updating bibliography in entries 2310762-2310766. |
2310766.cif |
| 160952 | 2015-10-08 | cif/ Adding structures of 2310766 via cif-deposit CGI script. |
2310766.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.