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Information card for entry 2021412
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| Coordinates | 2021412.cif |
|---|---|
| Structure factors | 2021412.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[Phenyl({[(phenylcarbamoyl)amino]imino})methyl]pyridinium thiocyanate 2.5-hydrate |
|---|---|
| Formula | C20 H22 N5 O3.5 S |
| Calculated formula | C20 H22 N5 O3.5 S |
| Title of publication | Neutral 4-phenyl-1-[phenyl(pyridin-2-yl)methylidene]semicarbazide and its salt forms with inorganic anions |
| Authors of publication | Araujo, Vinicius Oliveira; Tirloni, Bárbara; Streit, Lívia; Schwade, Vânia Denise |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2019 |
| Journal volume | 75 |
| Journal issue | 1 |
| Pages of publication | 1 - 7 |
| a | 13.0053 ± 0.0004 Å |
| b | 7.7965 ± 0.0002 Å |
| c | 20.8703 ± 0.0007 Å |
| α | 90° |
| β | 107.887 ± 0.001° |
| γ | 90° |
| Cell volume | 2013.87 ± 0.11 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/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0743 |
| Residual factor for significantly intense reflections | 0.0493 |
| Weighted residual factors for significantly intense reflections | 0.1179 |
| Weighted residual factors for all reflections included in the refinement | 0.1309 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.023 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 213465 (current) | 2019-02-03 | cif/ Updating files of 2021409, 2021410, 2021411, 2021412 Original log message: Adding full bibliography for 2021409--2021412.cif. |
2021412.cif 2021412.hkl |
| 212402 | 2018-12-06 | cif/ hkl/ Adding structures of 2021409, 2021410, 2021411, 2021412 via cif-deposit CGI script. |
2021412.cif 2021412.hkl |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.