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Information card for entry 1551726
Preview
| Coordinates | 1551726.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | bis(3,4-dihydroisoquinolin-2(1H)-yl)methanethione |
|---|---|
| Formula | C19 H20 N2 S |
| Calculated formula | C19 H20 N2 S |
| SMILES | C1N(CCc2ccccc12)C(=S)N1Cc2ccccc2CC1 |
| Title of publication | Crystal Structure of Bis(3,4-dihydroisoquinolin-2(1H)-yl)methanethione |
| Authors of publication | SRINIVASAN, N.; THIRUMARAN, S.; KAPOOR, Kamini; GUPTA, Vivek K. |
| Journal of publication | X-ray Structure Analysis Online |
| Year of publication | 2011 |
| Journal volume | 27 |
| Pages of publication | 63 |
| a | 4.8145 ± 0.0003 Å |
| b | 12.6749 ± 0.0009 Å |
| c | 26.2919 ± 0.0019 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1604.42 ± 0.19 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 60 |
| Hermann-Mauguin space group symbol | P b c n |
| Hall space group symbol | -P 2n 2ab |
| Residual factor for all reflections | 0.046 |
| Residual factor for significantly intense reflections | 0.0366 |
| Weighted residual factors for significantly intense reflections | 0.1164 |
| Weighted residual factors for all reflections included in the refinement | 0.1242 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.015 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 216338 (current) | 2019-06-20 | cif/ Adding structures of 1551726 via cif-deposit CGI script. |
1551726.cif |
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