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Information card for entry 4038417
Preview
| Coordinates | 4038417.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Chemical name | methyl 4-phenyl-1H-pyrrole-3-carboxylate |
|---|---|
| Formula | C12 H11 N O2 |
| Calculated formula | C12 H11 N O2 |
| Title of publication | Targeted Synthesis of Regioisomerically Pure Dodecasubstituted Type I Porphyrins through the Exploitation of Peri-interactions. |
| Authors of publication | Kielmann, Marc; Flanagan, Keith J.; Senge, Mathias O. |
| Journal of publication | The Journal of organic chemistry |
| Year of publication | 2020 |
| a | 7.0408 ± 0.001 Å |
| b | 9.2884 ± 0.0013 Å |
| c | 16.116 ± 0.003 Å |
| α | 90° |
| β | 96.743 ± 0.005° |
| γ | 90° |
| Cell volume | 1046.7 ± 0.3 Å3 |
| Cell temperature | 297 ± 2 K |
| Ambient diffraction temperature | 297 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 14 |
| Hermann-Mauguin space group symbol | P 1 21/n 1 |
| Hall space group symbol | -P 2yn |
| Residual factor for all reflections | 0.0728 |
| Residual factor for significantly intense reflections | 0.047 |
| Weighted residual factors for significantly intense reflections | 0.1154 |
| Weighted residual factors for all reflections included in the refinement | 0.1339 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.025 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 252401 (current) | 2020-05-28 | cif/ Adding structures of 4038417 via cif-deposit CGI script. |
4038417.cif |
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Users of the data should acknowledge the original authors of the
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