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Information card for entry 2238979
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| Coordinates | 2238979.cif |
|---|---|
| Structure factors | 2238979.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5-Imino-3,4-diphenyl-1<i>H</i>-pyrrol-2-one |
|---|---|
| Formula | C16 H12 N2 O |
| Calculated formula | C16 H12 N2 O |
| SMILES | O=C1NC(=N)C(=C1c1ccccc1)c1ccccc1 |
| Title of publication | 5-Imino-3,4-diphenyl-1<i>H</i>-pyrrol-2-one |
| Authors of publication | Bulatov, Evgeny; Chulkova, Tatiana; Haukka, Matti |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2014 |
| Journal volume | 70 |
| Journal issue | 2 |
| Pages of publication | o162 |
| a | 19.687 ± 0.003 Å |
| b | 6.3064 ± 0.001 Å |
| c | 20.611 ± 0.003 Å |
| α | 90° |
| β | 97.85 ± 0.003° |
| γ | 90° |
| Cell volume | 2535 ± 0.7 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/n 1 |
| Hall space group symbol | -C 2yac |
| Residual factor for all reflections | 0.0972 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.0815 |
| Weighted residual factors for all reflections included in the refinement | 0.0967 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.996 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301806 (current) | 2025-08-19 | Add cross-references to PubChem compounds in COD range 2/23 Each referenced PubChem compound corresponds to the full crystal structure. |
2238979.cif 2238979.hkl |
| 181889 | 2016-04-06 | hkl/2/23/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/23/89. |
2238979.cif 2238979.hkl |
| 181308 | 2016-04-03 | hkl/2/23/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23/89. |
2238979.cif 2238979.hkl |
| 176432 | 2016-02-14 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries. |
2238979.cif 2238979.hkl |
| 104811 | 2014-03-11 | cif/ hkl/ Adding structures of 2238979 via cif-deposit CGI script. |
2238979.cif 2238979.hkl |
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Users of the data should acknowledge the original authors of the
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