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Information card for entry 7242880
Preview
| Coordinates | 7242880.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C2 N3 S3 |
|---|---|
| Calculated formula | C2 N3 S3 |
| SMILES | S1[N]Sc2c1nsn2 |
| Title of publication | Evaluating the high-pressure structural response and crystal lattice interactions of the magnetically-bistable organic radical TTTA |
| Authors of publication | Richardson, Jonathan G.; Mizuno, Asato; Shuku, Yoshiaki; Awaga, Kunio; Robertson, Neil; Morrison, Carole A.; Warren, Mark R.; Allan, David R.; Moggach, Stephen A. |
| Journal of publication | CrystEngComm |
| Year of publication | 2021 |
| Journal volume | 23 |
| Journal issue | 25 |
| Pages of publication | 4444 - 4450 |
| a | 9.084 ± 0.016 Å |
| b | 3.3013 ± 0.0005 Å |
| c | 14.495 ± 0.004 Å |
| α | 90° |
| β | 104.62 ± 0.08° |
| γ | 90° |
| Cell volume | 420.6 ± 0.8 Å3 |
| Cell temperature | 293 K |
| Ambient diffraction temperature | 293 K |
| Ambient diffracton pressure | 3940000 kPa |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.078 |
| Residual factor for significantly intense reflections | 0.0626 |
| Weighted residual factors for all reflections | 0.2217 |
| Weighted residual factors for significantly intense reflections | 0.1978 |
| Weighted residual factors for all reflections included in the refinement | 0.1312 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.8998 |
| Diffraction radiation wavelength | 0.4859 Å |
| Diffraction radiation type | synchrotron |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 267123 (current) | 2021-07-05 | cif/ Updating files of 7242874, 7242875, 7242876, 7242877, 7242878, 7242879, 7242880, 7242881, 7242882, 7242883 Original log message: Adding full bibliography for 7242874--7242883.cif. |
7242880.cif |
| 265346 | 2021-05-20 | cif/ Adding structures of 7242874, 7242875, 7242876, 7242877, 7242878, 7242879, 7242880, 7242881, 7242882, 7242883 via cif-deposit CGI script. |
7242880.cif |
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Users of the data should acknowledge the original authors of the
structural data.