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Information card for entry 8102808
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| Coordinates | 8102808.cif |
|---|---|
| External links | PubChem |
| Chemical name | 4-{[(1E)-(3,5-Diiodo-2-hydroxyphenyl)methylene]-amino}-1,5-dimethyl-2-phenyl-1, 2-dihydro-3H-pyrazol-3-one benzene hemisolvate |
|---|---|
| Formula | C21 H18 I2 N3 O2 |
| Calculated formula | C21 H18 I2 N3 O2 |
| Title of publication | Crystal structure of 4-{[(1E)-(3,5-diiodo-2-hydroxyphenyl)methylene]amino}-1,5-dimethyl-2-phenyl-1,2-dihydro-3H-pyrazol-3-one — benzene (1:0.5), C18H15I2N3O2 · 0.5C6H6 |
| Authors of publication | Ling Huang; Duan Qiu; Ai-Guo Zhong; Yang Shen |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2010 |
| Journal volume | 225 |
| Journal issue | 3 |
| Pages of publication | 591 |
| a | 9.1342 ± 0.0018 Å |
| b | 9.3416 ± 0.0019 Å |
| c | 14.564 ± 0.003 Å |
| α | 77.86 ± 0.03° |
| β | 78.01 ± 0.03° |
| γ | 61.37 ± 0.03° |
| Cell volume | 1058.1 ± 0.5 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0317 |
| Residual factor for significantly intense reflections | 0.0262 |
| Weighted residual factors for significantly intense reflections | 0.0776 |
| Weighted residual factors for all reflections included in the refinement | 0.0796 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.138 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301880 (current) | 2025-08-23 | Add cross-references to PubChem compounds in COD range 8/ Each referenced PubChem compound corresponds to the full crystal structure. |
8102808.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102808.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102808.cif |
| 13547 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102808 via cif-deposit CGI script. |
8102808.cif |
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