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Information card for entry 2238552
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| Coordinates | 2238552.cif |
|---|---|
| Structure factors | 2238552.hkl |
| Original IUCr paper | HTML |
| Chemical name | (4-Fluorophenyl)thiourea‒1,10-phenanthroline (1/1) |
|---|---|
| Formula | C19 H15 F N4 S |
| Calculated formula | C19 H15 F N4 S |
| SMILES | c1ccc2c(n1)c1ncccc1cc2.NC(=S)Nc1ccc(cc1)F |
| Title of publication | (4-Fluorophenyl)thiourea‒1,10-phenanthroline (1/1) |
| Authors of publication | Yamin, Bohari M.; Salem, Halima F.; Yusoff, Siti Fairus M. |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2013 |
| Journal volume | 69 |
| Journal issue | 9 |
| Pages of publication | o1468 |
| a | 10.245 ± 0.003 Å |
| b | 12.72 ± 0.003 Å |
| c | 15.222 ± 0.004 Å |
| α | 69.523 ± 0.004° |
| β | 75.854 ± 0.005° |
| γ | 66.565 ± 0.004° |
| Cell volume | 1692.2 ± 0.8 Å3 |
| Cell temperature | 298 ± 2 K |
| Ambient diffraction temperature | 298 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0565 |
| Residual factor for significantly intense reflections | 0.0409 |
| Weighted residual factors for significantly intense reflections | 0.1083 |
| Weighted residual factors for all reflections included in the refinement | 0.1211 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.027 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 181307 (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 2/23/85. |
2238552.cif 2238552.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. |
2238552.cif 2238552.hkl |
| 89416 | 2013-10-25 | cif/ (saulius@koala.ibt.lt) Adding links pointing to FOBS data to the recently deposited structures from IUCr. |
2238552.cif 2238552.hkl |
| 89414 | 2013-10-24 | cod/ (saulius@koala.ibt.lt) Adding FOBS data for the recently deposited IUCr structures. |
2238552.cif 2238552.hkl |
| 88694 | 2013-10-02 | cif/ Adding structures of 2238552 via cif-deposit CGI script. |
2238552.cif |
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Users of the data should acknowledge the original authors of the
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