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Information card for entry 1508486
Preview
| Coordinates | 1508486.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | ChemSpider |
| Chemical name | 3,5-bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide |
|---|---|
| Formula | C16 H13 F2 N3 S |
| Calculated formula | C16 H13 F2 N3 S |
| SMILES | S=C(N)N1N=C(CC1c1ccc(F)cc1)c1ccc(F)cc1 |
| Title of publication | Synthesis, Characterization and Crystal Structures of 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carboxamide and 3,5-Bis(4-fluorophenyl)-4,5-dihydro-1H-pyrazole-1-carbothioamide |
| Authors of publication | Jasinski, Jerry P.; Golen, James A.; Samshuddin, Seranthimata; Narayana, Badiadka; Yathirajan, Hemmige S. |
| Journal of publication | Crystals |
| Year of publication | 2012 |
| Journal volume | 2 |
| Journal issue | 3 |
| Pages of publication | 1108 - 1115 |
| a | 14.339 ± 0.002 Å |
| b | 11.1478 ± 0.0017 Å |
| c | 9.541 ± 0.002 Å |
| α | 90° |
| β | 107.007 ± 0.018° |
| γ | 90° |
| Cell volume | 1458.4 ± 0.5 Å3 |
| Cell temperature | 173 ± 2 K |
| Ambient diffraction temperature | 173 ± 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 | 0.0575 |
| Residual factor for significantly intense reflections | 0.0413 |
| Weighted residual factors for significantly intense reflections | 0.0959 |
| Weighted residual factors for all reflections included in the refinement | 0.1047 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.004 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 201954 (current) | 2017-10-13 | cif/ Marking COD entries in range 1 that are known to be related to ChemSpider entries using the _cod_related_entry data loop. |
1508486.cif |
| 176729 | 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 1. |
1508486.cif |
| 120071 | 2014-07-11 | Adding DOIs to range 1 structures. | 1508486.cif |
| 69311 | 2012-12-08 | cif/ Adding structures of 1508486 via cif-deposit CGI script. |
1508486.cif |
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Users of the data should acknowledge the original authors of the
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