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Information card for entry 8102229
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| Coordinates | 8102229.cif |
|---|---|
| External links | ChemSpider |
| Chemical name | N-ethoxycarbonyl-N'-p-chlorophenylthiourea |
|---|---|
| Formula | C10 H11 Cl N2 O2 S |
| Calculated formula | C10 H11 Cl N2 O2 S |
| SMILES | S=C(Nc1ccc(Cl)cc1)NC(=O)OCC |
| Title of publication | Crystal structure of N-ethoxycarbonyl-N'-p-chlorophenyl-thiourea, C~10~H~11~ClN~2~O~2~S |
| Authors of publication | Zhang, Bin; Xian, Liang; Xiang, Xiao-Ming |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2007 |
| Journal volume | 222 |
| Journal issue | 4 |
| Pages of publication | 447 - 448 |
| a | 7.3721 ± 0.0009 Å |
| b | 7.3909 ± 0.001 Å |
| c | 11.574 ± 0.0014 Å |
| α | 79.584 ± 0.005° |
| β | 77.951 ± 0.006° |
| γ | 79.682 ± 0.005° |
| Cell volume | 599.98 ± 0.13 Å3 |
| Cell temperature | 294 ± 2 K |
| Ambient diffraction temperature | 294 ± 2 K |
| Number of distinct elements | 6 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0463 |
| Residual factor for significantly intense reflections | 0.0355 |
| Weighted residual factors for significantly intense reflections | 0.0875 |
| Weighted residual factors for all reflections included in the refinement | 0.0938 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.274 |
| 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. |
8102229.cif |
| 176728 | 2016-02-18 | cif/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 8. |
8102229.cif |
| 108390 | 2014-03-31 | cif/8/ (antanas@lokys.ibt.lt) Adding and updating bibliographic information: volume, authors, issue, first page, last page. |
8102229.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8102229.cif |
| 12968 | 2011-03-06 | ../uploads/cif-deposit/cod/cif Adding structures of 8102229 via cif-deposit CGI script. |
8102229.cif |
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Users of the data should acknowledge the original authors of the
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