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Information card for entry 7042623
Preview
| Coordinates | 7042623.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C7 H5 N O Se |
|---|---|
| Calculated formula | C7 H5 N O Se |
| SMILES | c12ccccc1C=N(=O)[Se]2 |
| Title of publication | Synthesis and Structural Characterisation of the Aggregates of Benzo-1,2-Chalcogenazole 2-Oxides |
| Authors of publication | Ho, Peter Cheng-Wei; Rafique, Jamal; Lee, Jiwon; Lee, Myongwon Lucia; Jenkins, Hilary A.; Britten, James F.; Braga, Antonio Luiz; Vargas-Baca, Ignacio |
| Journal of publication | Dalton Trans. |
| Year of publication | 2017 |
| a | 7.3324 ± 0.0009 Å |
| b | 8.0016 ± 0.001 Å |
| c | 11.8324 ± 0.0015 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 694.22 ± 0.15 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 100 K |
| Number of distinct elements | 5 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.04 |
| Residual factor for significantly intense reflections | 0.0351 |
| Weighted residual factors for significantly intense reflections | 0.0859 |
| Weighted residual factors for all reflections included in the refinement | 0.0876 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 194716 (current) | 2017-04-04 | cif/ Adding structures of 7042622, 7042623, 7042624, 7042625 via cif-deposit CGI script. |
7042623.cif |
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Users of the data should acknowledge the original authors of the
structural data.