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Information card for entry 2238483
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| Coordinates | 2238483.cif |
|---|---|
| Structure factors | 2238483.hkl |
| Original IUCr paper | HTML |
| Chemical name | (<i>E</i>)-2-Bromomethyl-3-(<i>o</i>-tolyl)acrylonitrile |
|---|---|
| Formula | C11 H10 Br N |
| Calculated formula | C11 H10 Br N |
| SMILES | c1(ccccc1/C=C(C#N)/CBr)C |
| Title of publication | (<i>E</i>)-2-Bromomethyl-3-(<i>o</i>-tolyl)acrylonitrile |
| Authors of publication | Kanchanadevi, J.; Anbalagan, G.; Selvakumar, R.; Bakthadoss, M.; Gunasekaran, B.; Manivannan, V. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1367 |
| a | 7.5473 ± 0.0008 Å |
| b | 11.7362 ± 0.001 Å |
| c | 11.5228 ± 0.0011 Å |
| α | 90° |
| β | 96.436 ± 0.003° |
| γ | 90° |
| Cell volume | 1014.22 ± 0.17 Å3 |
| Cell temperature | 295 ± 2 K |
| Ambient diffraction temperature | 295 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.075 |
| Residual factor for significantly intense reflections | 0.0347 |
| Weighted residual factors for significantly intense reflections | 0.0707 |
| Weighted residual factors for all reflections included in the refinement | 0.0845 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.003 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181306 (current) | 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 2/23/84. |
2238483.cif 2238483.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. |
2238483.cif 2238483.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238483.cif 2238483.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238483.cif 2238483.hkl |
| 88618 | 2013-10-02 | cif/ Adding structures of 2238483 via cif-deposit CGI script. |
2238483.cif |
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