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Information card for entry 7240095
Preview
| Coordinates | 7240095.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C18 H20 F N3 S |
|---|---|
| Calculated formula | C18 H20 F N3 S |
| SMILES | c1(ccc(cc1)Nc1nnc(C23CC4CC(C2)CC(C4)C3)s1)F |
| Title of publication | Quantitative assessment of the nature of noncovalent interactions in N-substituted-5-(adamantan-1-yl)-1,3,4-thiadiazole-2-amines: insights from crystallographic and QTAIM analysis |
| Authors of publication | El-Emam, Ali A.; Saveeth Kumar, Elangovan; Janani, Krishnakumar; Al-Wahaibi, Lamya H.; Blacque, Olivier; El-Awady, Mohamed I.; Al-Shaalan, Nora H.; Percino, M. Judith; Thamotharan, Subbiah |
| Journal of publication | RSC Advances |
| Year of publication | 2020 |
| Journal volume | 10 |
| Journal issue | 17 |
| Pages of publication | 9840 - 9853 |
| a | 6.7254 ± 0.0007 Å |
| b | 10.9787 ± 0.0005 Å |
| c | 11.9955 ± 0.001 Å |
| α | 116.607 ± 0.006° |
| β | 94.587 ± 0.008° |
| γ | 90.941 ± 0.006° |
| Cell volume | 788.01 ± 0.12 Å3 |
| Cell temperature | 160 ± 2 K |
| Ambient diffraction temperature | 160 ± 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 | 0.0725 |
| Residual factor for significantly intense reflections | 0.0652 |
| Weighted residual factors for significantly intense reflections | 0.1988 |
| Weighted residual factors for all reflections included in the refinement | 0.2034 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.062 |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 258043 (current) | 2020-10-06 | cif/ Updating files of 7240094, 7240095, 7240096 Original log message: Adding full bibliography for 7240094--7240096.cif. |
7240095.cif |
| 249178 | 2020-03-07 | cif/ Adding structures of 7240094, 7240095, 7240096 via cif-deposit CGI script. |
7240095.cif |
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Users of the data should acknowledge the original authors of the
structural data.