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Information card for entry 2300464
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| Coordinates | 2300464.cif |
|---|---|
| Structure factors | 2300464.hkl |
| Original paper (by DOI) | HTML |
| Chemical name | 3-Amino-1-(4-fluorophenyl)thiourea |
|---|---|
| Formula | C7 H8 F N3 S |
| Calculated formula | C7 H8 F N3 S |
| SMILES | S=C(NN)Nc1ccc(F)cc1 |
| Title of publication | Does the size of a crystal matter in an X-ray crystal structure analysis of a small molecule? |
| Authors of publication | Tan, Seng Lim; Ng, Seik Weng |
| Journal of publication | Journal of Applied Crystallography |
| Year of publication | 2014 |
| Journal volume | 47 |
| Journal issue | 4 |
| Pages of publication | 1443 - 1444 |
| a | 11.9525 ± 0.0008 Å |
| b | 5.5111 ± 0.0003 Å |
| c | 12.4566 ± 0.0007 Å |
| α | 90° |
| β | 91.699 ± 0.005° |
| γ | 90° |
| Cell volume | 820.17 ± 0.08 Å3 |
| Cell temperature | 100 ± 2 K |
| Ambient diffraction temperature | 100 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.0489 |
| Residual factor for significantly intense reflections | 0.036 |
| Weighted residual factors for significantly intense reflections | 0.0841 |
| Weighted residual factors for all reflections included in the refinement | 0.093 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.038 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181918 (current) | 2016-04-06 | hkl/2/30/ (antanas@echidna) Adding IUCr specific svn headers to multiple entries in subrange 2/30/04 |
2300464.cif 2300464.hkl |
| 181326 | 2016-04-03 | hkl/2/ (antanas@echidna.ibt.lt) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in subrange 2/30. |
2300464.cif 2300464.hkl |
| 176809 | 2016-02-21 | cif/ (antanas@kurmis) Replacing _[local]_cod_* tags with their equivalents from the COD CIF dictionary in multiple entries in range 2. |
2300464.cif 2300464.hkl |
| 121403 | 2014-08-06 | cif/ Updating files of 2300463, 2300464, 2300465, 2300466, 2300467, 2300468, 2300469, 2300470, 2300471, 2300472, 2300473, 2300474, 2300475, 2300476, 2300477, 2300478, 2300479, 2300480, 2300481, 2300482 Original log message: Adding full bibliography for 2300463--2300482.cif. |
2300464.cif 2300464.hkl |
| 118033 | 2014-06-25 | cif/ hkl/ Adding structures of 2300463, 2300464, 2300465, 2300466, 2300467, 2300468, 2300469, 2300470, 2300471, 2300472, 2300473, 2300474, 2300475, 2300476, 2300477, 2300478, 2300479, 2300480, 2300481, 2300482 via cif-deposit CGI script. |
2300464.cif 2300464.hkl |
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Users of the data should acknowledge the original authors of the
structural data.