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Information card for entry 2234069
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| Coordinates | 2234069.cif |
|---|---|
| Structure factors | 2234069.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Chemical name | 3-{[(4<i>Z</i>)-1,2-Dimethyl-5-oxoimidazol-4-ylidene]methyl}- 4-hydroxybenzonitrile |
|---|---|
| Formula | C13 H11 N3 O2 |
| Calculated formula | C13 H11 N3 O2 |
| SMILES | O=C1N(C(=NC\1=C/c1c(O)ccc(c1)C#N)C)C |
| Title of publication | 3-{[(4<i>Z</i>)-1,2-Dimethyl-5-oxoimidazol-4-ylidene]methyl}-4-hydroxybenzonitrile |
| Authors of publication | Tsai, Hsing-Yang; Chang, Ming-Jen; Fang, Tzu-Chien; Luo, Ming-Hui; Chen, Kew-Yu |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 3 |
| Pages of publication | o867 - o868 |
| a | 24.9655 ± 0.001 Å |
| b | 3.8349 ± 0.0001 Å |
| c | 26.7584 ± 0.001 Å |
| α | 90° |
| β | 115.488 ± 0.005° |
| γ | 90° |
| Cell volume | 2312.52 ± 0.17 Å3 |
| Cell temperature | 150 ± 0.1 K |
| Ambient diffraction temperature | 150 ± 0.1 K |
| Number of distinct elements | 4 |
| Space group number | 15 |
| Hermann-Mauguin space group symbol | C 1 2/c 1 |
| Hall space group symbol | -C 2yc |
| Residual factor for all reflections | 0.0605 |
| Residual factor for significantly intense reflections | 0.0418 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1121 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.938 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201979 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/23 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2234069.cif 2234069.hkl |
| 181262 | 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 2/23/40. |
2234069.cif 2234069.hkl |
| 176798 | 2016-02-21 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/23. |
2234069.cif 2234069.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2234069.cif 2234069.hkl |
| 88064 | 2013-08-29 | Adding _cod_database_fobs_code data item to all COD CIFs that have Fobs deposited and did not have this data item yet. | 2234069.cif 2234069.hkl |
| 66590 | 2012-09-11 | hkl/ Adding assigned .htl files for the most recent IUCr data depositions. |
2234069.cif 2234069.hkl |
| 51336 | 2012-04-03 | ../uploads/cif-deposit/cod/cif Adding structures of 2234069 via cif-deposit CGI script. |
2234069.cif |
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Users of the data should acknowledge the original authors of the
structural data.