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Information card for entry 4124311
Preview
| Coordinates | 4124311.cif |
|---|---|
| Original paper (by DOI) | HTML |
| External links | PubChem |
| Common name | Laine_Dyad_2014 |
|---|---|
| Chemical name | [Py(ph)2-TP+](BF4) |
| Formula | C41 H31 B Cl2 F4 N2 |
| Calculated formula | C41 H31 B Cl2 F4 N2 |
| SMILES | [n+]1(c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)c1c(cncc1c1ccccc1)c1ccccc1.C(Cl)Cl.[B](F)(F)(F)[F-] |
| Title of publication | Kinetics of Multielectron Transfers and Redox-Induced Structural Changes in N-Aryl-Expanded Pyridiniums: Establishing Their Unusual, Versatile Electrophoric Activity. |
| Authors of publication | Lachmanová, Štěpánka; Dupeyre, Grégory; Tarábek, Ján; Ochsenbein, Philippe; Perruchot, Christian; Ciofini, Ilaria; Hromadová, Magdaléna; Pospíšil, Lubomír; Lainé, Philippe P |
| Journal of publication | Journal of the American Chemical Society |
| Year of publication | 2015 |
| Journal volume | 137 |
| Journal issue | 35 |
| Pages of publication | 11349 - 11364 |
| a | 9.7854 ± 0.0002 Å |
| b | 15.4462 ± 0.0003 Å |
| c | 22.2111 ± 0.0004 Å |
| α | 90° |
| β | 90° |
| γ | 90° |
| Cell volume | 3357.15 ± 0.11 Å3 |
| Cell temperature | 113 ± 2 K |
| Ambient diffraction temperature | 113 ± 1 K |
| Number of distinct elements | 6 |
| 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 | 0.0556 |
| Residual factor for significantly intense reflections | 0.0551 |
| Weighted residual factors for significantly intense reflections | 0.1854 |
| Weighted residual factors for all reflections included in the refinement | 0.1862 |
| Goodness-of-fit parameter for all reflections included in the refinement | 2.1 |
| Diffraction radiation wavelength | 1.54178 Å |
| Diffraction radiation type | CuKα |
| Has coordinates | Yes |
| Has disorder | No |
| 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. |
4124311.cif |
| 160531 | 2015-10-06 | cif/ Updating files of 4124311 Original log message: Adding full bibliography for 4124311.cif. |
4124311.cif |
| 153803 | 2015-08-31 | cif/ Adding structures of 4124311 via cif-deposit CGI script. |
4124311.cif |
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