Information card for entry 4134116

Structure parameters

• Common name: 2,3,5,6-tetramethylpyrazine / 1,4-diiodotetrafluorobenzene
• Chemical name: 2,3,5,6-tetramethylpyrazine / 1,4-diiodotetrafluorobenzene
• Formula: C14 H12 F4 I2 N2
• Calculated formula: C14 H12 F4 I2 N2
• SMILES: c1(c(F)c(c(c(c1F)F)I)F)I.n1c(c(C)nc(c1C)C)C
• 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: 11.0573 ± 0.0004 Å
• b: 5.7031 ± 0.0002 Å
• c: 14.0136 ± 0.0006 Å
• α: 90°
• β: 106.908 ± 0.003°
• γ: 90°
• Cell volume: 845.51 ± 0.06 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 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: 0.0586
• Residual factor for significantly intense reflections: 0.0297
• Weighted residual factors for significantly intense reflections: 0.0675
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No