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Information card for entry 4514336
Preview
| Coordinates | 4514336.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Formula | C34 H33 Br N4 O2 |
|---|---|
| Calculated formula | C34 H33 Br N4 O2 |
| Title of publication | Sequential meta-/ortho-C–H Functionalizations by One-Pot Ruthenium(II/III) Catalysis |
| Authors of publication | Korvorapun, Korkit; Kaplaneris, Nikolaos; Rogge, Torben; Warratz, Svenja; Stückl, A. Claudia; Ackermann, Lutz |
| Journal of publication | ACS Catalysis |
| Year of publication | 2018 |
| Journal volume | 8 |
| Journal issue | 2 |
| Pages of publication | 886 |
| a | 8.4938 ± 0.001 Å |
| b | 10.8107 ± 0.001 Å |
| c | 16.6719 ± 0.0019 Å |
| α | 104.927 ± 0.003° |
| β | 95.326 ± 0.004° |
| γ | 99.344 ± 0.004° |
| Cell volume | 1445 ± 0.3 Å3 |
| Cell temperature | 100 K |
| Ambient diffraction temperature | 99.98 K |
| Number of distinct elements | 5 |
| Space group number | 2 |
| Hermann-Mauguin space group symbol | P -1 |
| Hall space group symbol | -P 1 |
| Residual factor for all reflections | 0.0417 |
| Residual factor for significantly intense reflections | 0.038 |
| Weighted residual factors for significantly intense reflections | 0.0968 |
| Weighted residual factors for all reflections included in the refinement | 0.0989 |
| Goodness-of-fit parameter for all reflections included in the refinement | 1.028 |
| Diffraction radiation wavelength | 0.71073 Å |
| Diffraction radiation type | MoKα |
| Has coordinates | Yes |
| Has disorder | Yes |
| Has Fobs | No |
| Revision | Date | Message | Files |
|---|---|---|---|
| 301843 (current) | 2025-08-21 | Add cross-references to PubChem compounds in COD range 4/51/ Each referenced PubChem compound corresponds to the full crystal structure. |
4514336.cif |
| 206122 | 2018-02-04 | cif/ Updating files of 4514336, 4514337, 4514338, 4514339, 4514340 Original log message: Adding full bibliography for 4514336--4514340.cif. |
4514336.cif |
| 204690 | 2018-01-04 | cif/ Adding structures of 4514336 via cif-deposit CGI script. |
4514336.cif |
All data in the COD and the database itself are dedicated to the
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Users of the data should acknowledge the original authors of the
structural data.