Information card for entry 4134115

Structure parameters

• Common name: acr-tfib 2/1
• Chemical name: acridine-tetrafluoro-1,4-dioodobenzene 2/1
• Formula: C32 H18 F4 I2 N2
• Calculated formula: C32 H18 F4 I2 N2
• SMILES: c12ccccc1cc1c(n2)cccc1.Ic1c(F)c(F)c(I)c(F)c1F.c12ccccc1cc1ccccc1n2
• Title of publication: Supramolecular Modulation of Hybrid Perovskite Solar Cells via Bifunctional Halogen Bonding Revealed by Two-Dimensional ¹⁹F Solid-State NMR Spectroscopy.
• Authors of publication: Ruiz-Preciado, Marco A; Kubicki, Dominik J.; Hofstetter, Albert; McGovern, Lucie; Futscher, Moritz H.; Ummadisingu, Amita; Gershoni-Poranne, Renana; Zakeeruddin, Shaik M.; Ehrler, Bruno; Emsley, Lyndon; Milić, Jovana V; Grätzel, Michael
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2020
• Journal volume: 142
• Journal issue: 3
• Pages of publication: 1645 - 1654
• a: 10.4907 ± 0.0002 Å
• b: 5.5679 ± 0.0001 Å
• c: 23.0787 ± 0.0004 Å
• α: 90°
• β: 90.765 ± 0.001°
• γ: 90°
• Cell volume: 1347.93 ± 0.04 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0514
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.096
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.214
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No