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Information card for entry 7220120
Preview
| Coordinates | 7220120.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C13 H14 N2 O2 |
|---|---|
| Calculated formula | C13 H14 N2 O2 |
| SMILES | C(=C(\C#N)C(=O)OC)\c1ccc(N(C)C)cc1 |
| 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 | 7.3225 ± 0.0014 Å |
| b | 7.4824 ± 0.0014 Å |
| c | 11.5556 ± 0.0016 Å |
| α | 100.83 ± 0.013° |
| β | 104.334 ± 0.014° |
| γ | 96.663 ± 0.015° |
| Cell volume | 593.64 ± 0.19 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 | 0.0791 |
| Residual factor for significantly intense reflections | 0.0504 |
| Weighted residual factors for significantly intense reflections | 0.1089 |
| Weighted residual factors for all reflections included in the refinement | 0.1327 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.031 |
| 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. |
7220120.cif |
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Users of the data should acknowledge the original authors of the
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