Information card for entry 7711087

Structure parameters

• Chemical name: TP76
• Formula: C36 H32 Cu F6 N4 O4 P
• Calculated formula: C36 H32 Cu F6 N4 O4 P
• SMILES: [Cu]12([n]3c4c(c(cc3c3[n]1c(ccc3)C)C(=O)OC)cccc4C)[n]1c3c(c(cc1c1[n]2c(ccc1)C)C(=O)OC)cccc3C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Sterically demanding pyridine-quinoline anchoring ligands as building blocks for copper(I)-based dye-sensitized solar cells (DSSCs) complexes
• Authors of publication: Peppas, Anastassios; Sokalis, Demetrios; Perganti, Dorothea; Schnakenburg, Gregor; Falaras, Polycarpos; Philippopoulos, athanassios
• Journal of publication: Dalton Transactions
• Year of publication: 2022
• a: 11.44 ± 0.0011 Å
• b: 13.1744 ± 0.0013 Å
• c: 22.711 ± 0.002 Å
• α: 90°
• β: 100.22 ± 0.003°
• γ: 90°
• Cell volume: 3368.6 ± 0.6 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0818
• Residual factor for significantly intense reflections: 0.0436
• Weighted residual factors for significantly intense reflections: 0.1192
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No