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Information card for entry 4517282
Preview
| Coordinates | 4517282.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C15 H10 N4 |
|---|---|
| Calculated formula | C15 H10 N4 |
| SMILES | c12ccccc1ccc(c2)/C=N/C(=C(C#N)\N)C#N |
| Title of publication | Modulation of Weak Interactions in Structural Isomers: Positional Isomeric Effects on Crystal Packing and Physical Properties and Solid-State Thin-Film Fabrication |
| Authors of publication | Monika,; Verma, Abhineet; Tiwari, Manish Kumar; Show, Bibhutibhushan; Saha, Satyen |
| Journal of publication | ACS Omega |
| Year of publication | 2019 |
| a | 6.8145 ± 0.0004 Å |
| b | 6.9404 ± 0.0004 Å |
| c | 27.8047 ± 0.0018 Å |
| α | 90.453 ± 0.003° |
| β | 91.895 ± 0.003° |
| γ | 103.098 ± 0.003° |
| Cell volume | 1279.96 ± 0.13 Å3 |
| Cell temperature | 200 ± 2 K |
| Ambient diffraction temperature | 200 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.1858 |
| Residual factor for significantly intense reflections | 0.0987 |
| Weighted residual factors for significantly intense reflections | 0.2353 |
| Weighted residual factors for all reflections included in the refinement | 0.2861 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.064 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 246308 (current) | 2019-12-31 | cif/ Adding structures of 4517282 via cif-deposit CGI script. |
4517282.cif |
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Users of the data should acknowledge the original authors of the
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