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Information card for entry 7244938
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| Coordinates | 7244938.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | BTDS-tBuA |
|---|---|
| Formula | C14 H18 N O3 S2 |
| Calculated formula | C14 H18 N O3 S2 |
| Title of publication | Systematic arrangement control of functional organic molecules |
| Authors of publication | Akai, Ryota; Oka, Kouki; Nishida, Ryunosuke; Tohnai, Norimitsu |
| Journal of publication | CrystEngComm |
| Year of publication | 2022 |
| a | 6.3519 ± 0.0006 Å |
| b | 6.3675 ± 0.0005 Å |
| c | 21.247 ± 0.0011 Å |
| α | 86.182 ± 0.005° |
| β | 83.257 ± 0.006° |
| γ | 63.396 ± 0.009° |
| Cell volume | 762.95 ± 0.12 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 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 | 0.0758 |
| Residual factor for significantly intense reflections | 0.0677 |
| Weighted residual factors for significantly intense reflections | 0.1913 |
| Weighted residual factors for all reflections included in the refinement | 0.203 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.05 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 275421 (current) | 2022-05-14 | cif/ Adding structures of 7244936, 7244937, 7244938, 7244939, 7244940, 7244941 via cif-deposit CGI script. |
7244938.cif |
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Users of the data should acknowledge the original authors of the
structural data.