Information card for entry 4124311

Structure parameters

• 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 ų
• 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