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Information card for entry 7129226
Preview
| Coordinates | 7129226.cif |
|---|---|
| Original paper (by DOI) | HTML |
| Formula | C17 H15 N O3 |
|---|---|
| Calculated formula | C17 H15 N O3 |
| SMILES | O=C(c1ccccc1)[C@@]12C=C[C@@H](C1)[C@H]1[C@@H]2C(=O)N(C1=O)C |
| Title of publication | Unexpected Diels-Alder reaction of [60]fullerene with electron-deficient ferrocenes as cyclopentadiene surrogates |
| Authors of publication | Wang, Guan-Wu; Liu, Zhan; Yin, Zheng-Chun; Lu, Wen-Qiang; Zhou, Dian-Bing |
| Journal of publication | Chemical Communications |
| Year of publication | 2021 |
| a | 8.91306 ± 0.00011 Å |
| b | 10.84345 ± 0.00015 Å |
| c | 14.26741 ± 0.00017 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 1378.92 ± 0.03 Å3 |
| Cell temperature | 293 ± 2 K |
| Ambient diffraction temperature | 293 ± 2 K |
| Number of distinct elements | 4 |
| Space group number | 19 |
| Hermann-Mauguin space group symbol | P 21 21 21 |
| Hall space group symbol | P 2ac 2ab |
| Residual factor for all reflections | 0.0341 |
| Residual factor for significantly intense reflections | 0.0338 |
| Weighted residual factors for significantly intense reflections | 0.0874 |
| Weighted residual factors for all reflections included in the refinement | 0.0878 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.057 |
| Diffraction radiation probe | x-ray |
| Diffraction radiation wavelength | 1.54184 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 270599 (current) | 2021-11-12 | cif/ Adding structures of 7129225, 7129226, 7129227 via cif-deposit CGI script. |
7129226.cif |
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Users of the data should acknowledge the original authors of the
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