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Information card for entry 4126601
Preview
| Coordinates | 4126601.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C23 H15 Br N2 O8 |
|---|---|
| Calculated formula | C23 H15 Br N2 O8 |
| Title of publication | Through-Space Activation Can Override Substituent Effects in Electrophilic Aromatic Substitution. |
| Authors of publication | Guan, Liangyu; Holl, Maxwell Gargiulo; Pitts, Cody Ross; Struble, Mark D.; Siegler, Maxime A.; Lectka, Thomas |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2017 |
| a | 14.14437 ± 0.00018 Å |
| b | 10.66001 ± 0.0001 Å |
| c | 14.34156 ± 0.00018 Å |
| α | 90° |
| β | 115.551 ± 0.0016° |
| γ | 90° |
| Cell volume | 1950.93 ± 0.05 Å3 |
| Cell temperature | 110 ± 2 K |
| Ambient diffraction temperature | 110 ± 2 K |
| Number of distinct elements | 5 |
| Space group number | 7 |
| Hermann-Mauguin space group symbol | P 1 n 1 |
| Hall space group symbol | P -2yac |
| Residual factor for all reflections | 0.0335 |
| Residual factor for significantly intense reflections | 0.032 |
| Weighted residual factors for significantly intense reflections | 0.0889 |
| Weighted residual factors for all reflections included in the refinement | 0.0903 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.059 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301834 (current) | 2025-08-20 | Add cross-references to PubChem compounds in COD range 4/12/ Each referenced PubChem compound corresponds to the full crystal structure. |
4126601.cif |
| 202064 | 2017-10-18 | cif/ Adding structures of 4126601 via cif-deposit CGI script. |
4126601.cif |
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Users of the data should acknowledge the original authors of the
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