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Information card for entry 7234639
Preview
| Coordinates | 7234639.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C10 H9 N3 |
|---|---|
| Calculated formula | C10 H9 N3 |
| SMILES | c1cccc(c2cc(ccn2)N)n1 |
| Title of publication | Crystallization induced enhanced emission in conformational polymorphs of a rotationally flexible molecule |
| Authors of publication | Ajith R. Mallia; Ramarani Sethy; Vinayak Bhat; Mahesh Hariharan |
| Journal of publication | Journal of Materials Chemistry C |
| Year of publication | 2016 |
| Journal volume | 4 |
| Pages of publication | 2931 - 2935 |
| a | 18.26 ± 0.002 Å |
| b | 18.26 ± 0.002 Å |
| c | 5.0477 ± 0.0008 Å |
| α | 90° |
| β | 90° |
| γ | 120° |
| Cell volume | 1457.6 ± 0.3 Å3 |
| Cell temperature | 296 ± 2 K |
| Ambient diffraction temperature | 296 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 170 |
| Hermann-Mauguin space group symbol | P 65 |
| Hall space group symbol | P 65 |
| Residual factor for all reflections | 0.0923 |
| Residual factor for significantly intense reflections | 0.053 |
| Weighted residual factors for significantly intense reflections | 0.1471 |
| Weighted residual factors for all reflections included in the refinement | 0.1777 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.132 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 219364 (current) | 2019-10-15 | cif/ Adding structures of 7234637, 7234638, 7234639 via cif-deposit CGI script. |
7234639.cif |
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Users of the data should acknowledge the original authors of the
structural data.