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Information card for entry 2233329
Preview
| Coordinates | 2233329.cif |
|---|---|
| Structure factors | 2233329.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider; PubChem |
| Chemical name | 4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1<i>H</i>-pyrrole-3-carbonitrile |
|---|---|
| Formula | C12 H6 F2 N2 O2 |
| Calculated formula | C12 H6 F2 N2 O2 |
| SMILES | c12cccc(c1OC(F)(F)O2)c1c(c[nH]c1)C#N |
| Title of publication | 4-(2,2-Difluoro-1,3-benzodioxol-4-yl)-1<i>H</i>-pyrrole-3-carbonitrile |
| Authors of publication | Meng, Fan-Wei; Hou, Guang-Feng; Yu, Ying-Hui; Gao, Jin-Sheng |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2012 |
| Journal volume | 68 |
| Journal issue | 1 |
| Pages of publication | o222 |
| a | 7.5726 ± 0.0015 Å |
| b | 7.8114 ± 0.0016 Å |
| c | 8.9785 ± 0.0018 Å |
| α | 93.58 ± 0.03° |
| β | 94.65 ± 0.03° |
| γ | 97.47 ± 0.03° |
| Cell volume | 523.43 ± 0.19 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 | 0.0725 |
| Residual factor for significantly intense reflections | 0.0426 |
| Weighted residual factors for significantly intense reflections | 0.1074 |
| Weighted residual factors for all reflections included in the refinement | 0.1183 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.036 |
| 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. |
2233329.cif 2233329.hkl |
| 201979 | 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. |
2233329.cif 2233329.hkl |
| 181255 | 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 2/23/33. |
2233329.cif 2233329.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. |
2233329.cif 2233329.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2233329.cif 2233329.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. | 2233329.cif 2233329.hkl |
| 34292 | 2012-02-14 | hkl/ Adding Fobs data for the recently deposited IUCr structures. |
2233329.cif 2233329.hkl |
| 32395 | 2012-02-08 | ../uploads/cif-deposit/cod/cif Adding structures of 2233329 via cif-deposit CGI script. |
2233329.cif |
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Users of the data should acknowledge the original authors of the
structural data.