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Information card for entry 4519183
Preview
| Coordinates | 4519183.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | 4-((3-benzoylthioureido)methyl)cyclohexanecarboxylic acid |
|---|---|
| Formula | C16 H20 N2 O3 S |
| Calculated formula | C16 H20 N2 O3 S |
| Title of publication | Single-Crystal Investigation, Hirshfeld Surface Analysis, and DFT Study of Third-Order NLO Properties of Unsymmetrical Acyl Thiourea Derivatives. |
| Authors of publication | Ashfaq, Muhammad; Tahir, Muhammad Nawaz; Muhammad, Shabbir; Munawar, Khurram Shahzad; Ali, Akbar; Bogdanov, Georgii; Alarfaji, Saleh S. |
| Journal of publication | ACS omega |
| Year of publication | 2021 |
| Journal volume | 6 |
| Journal issue | 46 |
| Pages of publication | 31211 - 31225 |
| a | 5.9027 ± 0.0009 Å |
| b | 10.2604 ± 0.0016 Å |
| c | 14.288 ± 0.003 Å |
| α | 108.124 ± 0.01° |
| β | 97.581 ± 0.01° |
| γ | 97.514 ± 0.007° |
| Cell volume | 801.5 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 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 | 0.1111 |
| Residual factor for significantly intense reflections | 0.0573 |
| Weighted residual factors for significantly intense reflections | 0.1485 |
| Weighted residual factors for all reflections included in the refinement | 0.1765 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.029 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 271049 (current) | 2021-12-03 | cif/ Adding structures of 4519183 via cif-deposit CGI script. |
4519183.cif |
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