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Information card for entry 2228621
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| Coordinates | 2228621.cif |
|---|---|
| Structure factors | 2228621.hkl |
| Original IUCr paper | HTML |
| External links | ChemSpider |
| Common name | 2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]malononitrile |
|---|---|
| Chemical name | 2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]propanedinitrile |
| Formula | C13 H9 Br N2 |
| Calculated formula | C13 H9 Br N2 |
| SMILES | Brc1ccccc1/C=C/C(=C(C#N)C#N)C |
| Title of publication | 2-[(<i>E</i>)-4-(2-Bromophenyl)but-3-en-2-ylidene]malononitrile |
| Authors of publication | Kang, Tai-Ran |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2010 |
| Journal volume | 66 |
| Journal issue | 12 |
| Pages of publication | o3365 |
| a | 7.0353 ± 0.0007 Å |
| b | 7.0765 ± 0.0005 Å |
| c | 13.3229 ± 0.0008 Å |
| α | 82.192 ± 0.006° |
| β | 76.628 ± 0.008° |
| γ | 66.038 ± 0.009° |
| Cell volume | 589.03 ± 0.09 Å3 |
| Cell temperature | 291 ± 2 K |
| Ambient diffraction temperature | 291 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0404 |
| Residual factor for significantly intense reflections | 0.0386 |
| Weighted residual factors for significantly intense reflections | 0.109 |
| Weighted residual factors for all reflections included in the refinement | 0.1117 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.06 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201978 (current) | 2017-10-13 | cif/2/ Marking COD entries in range 2/22 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
2228621.cif 2228621.hkl |
| 181207 | 2016-04-03 | hkl/2/22/ (antanas@echidna) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22/86. |
2228621.cif 2228621.hkl |
| 176789 | 2016-02-20 | cif/2/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/22. |
2228621.cif 2228621.hkl |
| 120072 | 2014-07-11 | Adding DOIs to range 2 structures. | 2228621.cif 2228621.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. | 2228621.cif 2228621.hkl |
| 26848 | 2011-09-28 | cif/2/, hkl/2/, html/ Reorganising CIFs of the range 2* into the "prefix-directory" tree. |
2228621.cif 2228621.hkl |
| 11387 | 2011-02-15 | hkl/: Adding Reflection data for the recently deposited IUCr-originating structures. | 2228621.cif 2228621.hkl |
| 5805 | 2011-01-06 | ../uploads/cif-deposit/cod/cif Adding structures of 2228612, 2228613, 2228614, 2228615, 2228616, 2228617, 2228618, 2228619, 2228620, 2228621 via cif-deposit CGI script. |
2228621.cif |
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Users of the data should acknowledge the original authors of the
structural data.