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Information card for entry 2012003
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| Coordinates | 2012003.cif |
|---|---|
| Structure factors | 2012003.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-amino-2,4 dicyano-5-ethyl-4'- methyl Biphenyl |
|---|---|
| Formula | C17 H15 N3 |
| Calculated formula | C17 H15 N3 |
| SMILES | Nc1c(c(c2ccc(cc2)C)cc(c1C#N)CC)C#N |
| Title of publication | 3-Amino-4'-methyl-5-ethylbiphenyl-2,4-dicarbonitrile and 3-amino-4'-(<i>N</i>,<i>N</i>-diethylamino)-5-ethylbiphenyl-2,4-dicarbonitrile |
| Authors of publication | Subbiah Pandi, A.; Velmurugan, D.; Shanmuga Sundara Raj, S.; Fun, Hoong-Kun; Raghukumar, V.; Ramakrishnan, V.T. |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2001 |
| Journal volume | 57 |
| Journal issue | 6 |
| Pages of publication | 723 - 725 |
| a | 7.8579 ± 0.0001 Å |
| b | 23.7627 ± 0.0005 Å |
| c | 15.3423 ± 0.0002 Å |
| α | 90° |
| β | 94.765 ± 0.001° |
| γ | 90° |
| Cell volume | 2854.89 ± 0.08 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 3 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/c 1 |
| Hall space group symbol | -P 2ybc |
| Residual factor for all reflections | 0.162 |
| Residual factor for significantly intense reflections | 0.0667 |
| Weighted residual factors for all reflections included in the refinement | 0.1733 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.97 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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