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Information card for entry 7708914
Preview
| Coordinates | 7708914.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H27 N21 O12 |
|---|---|
| Calculated formula | C15 H27 N21 O12 |
| SMILES | O=C1NC(=O)NC([O-])=N1.[O-]C1=NC(=O)NC(=O)N1.O=C1NC(=O)NC(=O)N1.[O-]C1=NC(=O)NC(=O)N1.NC(=[NH2+])N.[NH2+]=C(N)N.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 | 9.9296 ± 0.0005 Å |
| b | 10.4028 ± 0.0004 Å |
| c | 13.9056 ± 0.0006 Å |
| α | 84.674 ± 0.003° |
| β | 76.702 ± 0.004° |
| γ | 83.421 ± 0.004° |
| Cell volume | 1385.38 ± 0.11 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 | 0.052 |
| Residual factor for significantly intense reflections | 0.0373 |
| Weighted residual factors for significantly intense reflections | 0.1021 |
| Weighted residual factors for all reflections included in the refinement | 0.1099 |
| 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 |
|---|---|---|---|
| 270844 (current) | 2021-11-24 | cif/ Adding structures of 7708914, 7708915 via cif-deposit CGI script. |
7708914.cif |
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Users of the data should acknowledge the original authors of the
structural data.