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Information card for entry 2243424
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| Coordinates | 2243424.cif |
|---|---|
| Structure factors | 2243424.hkl |
| Original IUCr paper | HTML |
| External links | PubChem |
| Chemical name | 3',6'-Bis(diethylamino)-2-[(2-hydroxybenzylidene)amino]spiro[isoindoline-1,9'-xanthen]-3-one |
|---|---|
| Formula | C35 H36 N4 O3 |
| Calculated formula | C35 H36 N4 O3 |
| SMILES | O1c2c(C3(N(/N=C/c4c(O)cccc4)C(=O)c4c3cccc4)c3c1cc(N(CC)CC)cc3)ccc(N(CC)CC)c2 |
| Title of publication | Crystal structure, Hirshfeld surface analysis and computational study of a rhodamine B–salicylaldehyde Schiff base derivative |
| Authors of publication | Suramitr, Songwut; Teanwarawat, Jitpinan; Ithiapa, Nuttapong; Wattanathana, Worawat; Suramitr, Anwaraporn |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2020 |
| Journal volume | 76 |
| Journal issue | 7 |
| Pages of publication | 1027 - 1032 |
| a | 9.3903 ± 0.0007 Å |
| b | 26.8178 ± 0.0019 Å |
| c | 11.5639 ± 0.0008 Å |
| α | 90° |
| β | 101.635 ± 0.002° |
| γ | 90° |
| Cell volume | 2852.3 ± 0.4 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 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 | 0.0416 |
| Residual factor for significantly intense reflections | 0.0415 |
| Weighted residual factors for significantly intense reflections | 0.0991 |
| Weighted residual factors for all reflections included in the refinement | 0.0992 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.066 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301807 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/24 Each referenced PubChem compound corresponds to the full crystal structure. |
2243424.cif 2243424.hkl |
| 252981 | 2020-06-06 | cif/ hkl/ Adding structures of 2243424 via cif-deposit CGI script. |
2243424.cif 2243424.hkl |
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Users of the data should acknowledge the original authors of the
structural data.