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Information card for entry 8103234
Preview
| Coordinates | 8103234.cif |
|---|
| Common name | 3-(4-Bromobenzoyl)-1,1-diphenylthiourea |
|---|---|
| Chemical name | 3-(4-Bromobenzoyl)-1,1-diphenylthiourea |
| Formula | C20 H15 Br N2 O S |
| Calculated formula | C20 H15 Br N2 O S |
| SMILES | Brc1ccc(C(=O)NC(=S)N(c2ccccc2)c2ccccc2)cc1 |
| Title of publication | Crystal structure of 3-(4-bromobenzoyl)-1,1-diphenylthiourea, C20H15BrN2OS |
| Authors of publication | Richard Betz; Thomas Gerber; Bonell Schmitt |
| Journal of publication | Zeitschrift für Kristallographie - New Crystal Structures |
| Year of publication | 2011 |
| Journal volume | 226 |
| Journal issue | 4 |
| Pages of publication | 535 |
| a | 6.785 ± 0.0005 Å |
| b | 9.964 ± 0.0007 Å |
| c | 13.426 ± 0.0009 Å |
| α | 89.123 ± 0.003° |
| β | 79.952 ± 0.003° |
| γ | 89.816 ± 0.003° |
| Cell volume | 893.65 ± 0.11 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 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 | 0.0555 |
| Residual factor for significantly intense reflections | 0.0486 |
| Weighted residual factors for significantly intense reflections | 0.1412 |
| Weighted residual factors for all reflections included in the refinement | 0.1514 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.042 |
| Diffraction radiation wavelength | 0.71069 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 176728 (current) | 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. |
8103234.cif |
| 35911 | 2012-02-28 | cif/ Reorganising ranges 1, 3, 5, 6 and 8 into a prefix-directory tree. |
8103234.cif |
| 32576 | 2012-02-09 | ../uploads/cif-deposit/cod/cif Adding structures of 8103234 via cif-deposit CGI script. |
8103234.cif |
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Users of the data should acknowledge the original authors of the
structural data.