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Information card for entry 2012699
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| Coordinates | 2012699.cif |
|---|---|
| Structure factors | 2012699.hkl |
| Original IUCr paper | HTML |
| Chemical name | 3-methyl-1,4-diphenyl-1H-pyrazolo-(3,4-b)pyridine |
|---|---|
| Formula | C19 H15 N3 |
| Calculated formula | C19 H15 N3 |
| SMILES | n1(c2ccccc2)nc(c2c(c3ccccc3)ccnc12)C |
| Title of publication | C—H···π and π–π interactions in the supramolecular structure of 3-methyl-1,4-diphenyl-1<i>H</i>-pyrazolo[3,4-<i>b</i>]pyridine |
| Authors of publication | Low, John N.; Cobo, Justo; Nogueras, Manuel; Sánchez, Adolfo; Torres, Harlen; Insuasty, Braulio |
| Journal of publication | Acta Crystallographica Section C |
| Year of publication | 2002 |
| Journal volume | 58 |
| Journal issue | 5 |
| Pages of publication | o298 - o300 |
| a | 8.1392 ± 0.0004 Å |
| b | 8.4351 ± 0.0004 Å |
| c | 11.3852 ± 0.0006 Å |
| α | 77.951 ± 0.003° |
| β | 81.192 ± 0.002° |
| γ | 70.681 ± 0.002° |
| Cell volume | 718.39 ± 0.06 Å3 |
| Cell temperature | 120 ± 1 K |
| Ambient diffraction temperature | 120 ± 1 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 | 0.1325 |
| Residual factor for significantly intense reflections | 0.0525 |
| Weighted residual factors for significantly intense reflections | 0.0976 |
| Weighted residual factors for all reflections included in the refinement | 0.1229 |
| Goodness-of-fit parameter for all reflections included in the refinement | 0.941 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
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