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Information card for entry 8102148
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| Coordinates | 8102148.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | N-(4-chlorophenyl)-2-cyanoacetamide |
|---|---|
| Formula | C9 H7 Cl N2 O |
| Calculated formula | C9 H7 Cl N2 O |
| SMILES | Clc1ccc(NC(=O)CC#N)cc1 |
| Title of publication | Crystal structure of N-(4-chlorophenyl)-2-cyanoacetamide, C~9~H~7~ClN~2~O |
| Authors of publication | Staples, Richard J.; Vidnovio, Nicholas |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 3 |
| Pages of publication | 269 - 270 |
| a | 5.542 ± 0.003 Å |
| b | 18.677 ± 0.01 Å |
| c | 8.723 ± 0.005 Å |
| α | 90° |
| β | 102.868 ± 0.009° |
| γ | 90° |
| Cell volume | 880.2 ± 0.8 Å3 |
| Cell temperature | 193 ± 2 K |
| Ambient diffraction temperature | 193 ± 2 K |
| Number of distinct elements | 5 |
| 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 | 0.0531 |
| Residual factor for significantly intense reflections | 0.0362 |
| Weighted residual factors for significantly intense reflections | 0.084 |
| Weighted residual factors for all reflections included in the refinement | 0.0884 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 202018 (current) | 2017-10-14 | cif/ Marking COD entries in range 8 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
8102148.cif |
| 176466 | 2016-02-16 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102148.cif |
| 108388 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102148.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102148.cif |
| 12887 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102148 via cif-deposit CGI script. |
8102148.cif |
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Users of the data should acknowledge the original authors of the
structural data.