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Information card for entry 1556639
Preview
| Coordinates | 1556639.cif |
|---|---|
| Structure factors | 1556639.hkl |
| Original IUCr paper | HTML |
| Chemical name | 5,5'-(1-Phenylethane-1,1-diyl)bis(1<i>H</i>-pyrrole-2-carboxaldehyde) |
|---|---|
| Formula | C18 H16 N2 O2 |
| Calculated formula | C18 H16 N2 O2 |
| SMILES | [nH]1c(C=O)ccc1C(c1[nH]c(C=O)cc1)(c1ccccc1)C |
| Title of publication | 5,5'-(1-Phenylethane-1,1-diyl)bis(1<i>H</i>-pyrrole-2-carboxaldehyde) |
| Authors of publication | Loke, Shiva Krishna; Pagadala, Eswar; Kottalanka, Ravi K. |
| Journal of publication | IUCrData |
| Year of publication | 2019 |
| Journal volume | 4 |
| Journal issue | 12 |
| Pages of publication | x191660 |
| a | 7.0679 ± 0.0002 Å |
| b | 9.6856 ± 0.0004 Å |
| c | 12.151 ± 0.0005 Å |
| α | 101.56 ± 0.003° |
| β | 93.302 ± 0.003° |
| γ | 111.27 ± 0.004° |
| Cell volume | 751.66 ± 0.05 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 | 0.0642 |
| Residual factor for significantly intense reflections | 0.0498 |
| Weighted residual factors for significantly intense reflections | 0.132 |
| Weighted residual factors for all reflections included in the refinement | 0.1422 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.032 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | Yes |
| Revision | Date | Message | Files |
|---|---|---|---|
| 245315 (current) | 2019-12-18 | cif/ hkl/ Adding structures of 1556639 via cif-deposit CGI script. |
1556639.cif 1556639.hkl |
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Users of the data should acknowledge the original authors of the
structural data.