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Information card for entry 2242676
Preview
| Coordinates | 2242676.cif |
|---|---|
| Structure factors | 2242676.hkl |
| Original IUCr paper | HTML |
| Chemical name | 2-[Bis(1-methyl-1<i>H</i>-indol-3-yl)methyl]benzoic acid |
|---|---|
| Formula | C26 H22 N2 O2 |
| Calculated formula | C26 H22 N2 O2 |
| SMILES | O=C(c1ccccc1C(c1cn(c2c1cccc2)C)c1c2ccccc2n(C)c1)O |
| Title of publication | Crystal structure and Hirshfeld analysis of 2-[bis(1-methyl-1<i>H</i>-indol-3-yl)methyl]benzoic acid |
| Authors of publication | Sapari, Suhaila; Wong, Sheryn; Ngatiman, Mohammad Fadzlee; Misral, Huda; Hasbullah, Siti Aishah |
| Journal of publication | Acta Crystallographica Section E |
| Year of publication | 2018 |
| Journal volume | 74 |
| Journal issue | 11 |
| Pages of publication | 1580 - 1583 |
| a | 8.654 ± 0.005 Å |
| b | 10.923 ± 0.006 Å |
| c | 10.964 ± 0.005 Å |
| α | 85.85 ± 0.02° |
| β | 82.38 ± 0.02° |
| γ | 74.57 ± 0.03° |
| Cell volume | 989.5 ± 0.9 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 | 0.1194 |
| Residual factor for significantly intense reflections | 0.0692 |
| Weighted residual factors for significantly intense reflections | 0.1621 |
| Weighted residual factors for all reflections included in the refinement | 0.1904 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71076 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 211492 (current) | 2018-10-17 | cif/ hkl/ Adding structures of 2242676 via cif-deposit CGI script. |
2242676.cif 2242676.hkl |
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Users of the data should acknowledge the original authors of the
structural data.