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Information card for entry 7220122
Preview
| Coordinates | 7220122.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C12 H11 N3 |
|---|---|
| Calculated formula | C12 H11 N3 |
| SMILES | N(c1ccc(cc1)C=C(C#N)C#N)(C)C |
| Title of publication | An investigation on single crystal growth, structural, thermal and optical properties of a series of organic D‒π‒A push-pull materials |
| Authors of publication | Gupta, Vinod Kumar; Singh, Ram Adhar |
| Journal of publication | RSC Adv. |
| Year of publication | 2015 |
| a | 3.989 ± 0.0005 Å |
| b | 14.0371 ± 0.0012 Å |
| c | 9.543 ± 0.0012 Å |
| α | 90° |
| β | 100.572 ± 0.012° |
| γ | 90° |
| Cell volume | 525.28 ± 0.11 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 4 |
| Hermann-Mauguin space group symbol | P 1 21 1 |
| Hall space group symbol | P 2yb |
| Residual factor for all reflections | 0.104 |
| Residual factor for significantly intense reflections | 0.0494 |
| Weighted residual factors for significantly intense reflections | 0.0539 |
| Weighted residual factors for all reflections included in the refinement | 0.0739 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.878 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 135726 (current) | 2015-05-08 | cif/ Adding structures of 7220119, 7220120, 7220121, 7220122 via cif-deposit CGI script. |
7220122.cif |
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Users of the data should acknowledge the original authors of the
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