Information card for entry 4131249

Structure parameters

• Formula: C72 H62 B2 N2
• Calculated formula: C72 H62 B2 N2
• SMILES: c1cccc([B-](c2ccccc2)(c2ccccc2)c2ccccc2)c1.[n+]1(ccc(cc1)c1cc[n+](cc1)Cc1ccccc1)Cc1ccccc1.[B-](c1ccccc1)(c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Photoinduced Charge Shifts and Electron Transfer in Viologen-Tetraphenylborate Complexes: Push-Pull Character of the Exciplex.
• Authors of publication: Santos, Willy G.; Budkina, Darya S.; Deflon, Victor M.; Tarnovsky, Alexander N.; Cardoso, Daniel R.; Forbes, Malcolm D. E.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• Journal volume: 139
• Journal issue: 23
• Pages of publication: 7681 - 7684
• a: 17.6869 ± 0.0007 Å
• b: 17.5134 ± 0.0007 Å
• c: 17.6063 ± 0.0006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5453.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• Space group number: 56
• Hermann-Mauguin space group symbol: P c c n
• Hall space group symbol: -P 2ab 2ac
• Residual factor for all reflections: 0.0882
• Residual factor for significantly intense reflections: 0.0513
• Weighted residual factors for significantly intense reflections: 0.1321
• Weighted residual factors for all reflections included in the refinement: 0.1556
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No