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Information card for entry 7708915
Preview
| Coordinates | 7708915.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C4 H8 N6 O3 |
|---|---|
| Calculated formula | C4 H8 N6 O3 |
| SMILES | O=C1NC([O-])=NC(=O)N1.NC(=[NH2+])N |
| Title of publication | Two metal-free cyanurate crystals with a large optical birefringence resulting from the combination of π-conjugated units |
| Authors of publication | Liu, Xiaomeng; Kang, Lei; Guo, Ruixin; Lin, Zheshuai |
| Journal of publication | Dalton Transactions |
| Year of publication | 2021 |
| a | 3.7706 ± 0.0002 Å |
| b | 9.8381 ± 0.0006 Å |
| c | 10.4914 ± 0.0005 Å |
| α | 87.925 ± 0.004° |
| β | 83.172 ± 0.004° |
| γ | 79.273 ± 0.005° |
| Cell volume | 379.63 ± 0.04 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0453 |
| Residual factor for significantly intense reflections | 0.0375 |
| Weighted residual factors for significantly intense reflections | 0.1067 |
| Weighted residual factors for all reflections included in the refinement | 0.1128 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.061 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270844 (current) | 2021-11-24 | cif/ Adding structures of 7708914, 7708915 via cif-deposit CGI script. |
7708915.cif |
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Users of the data should acknowledge the original authors of the
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