Information card for entry 7711086

Structure parameters

• Chemical name: TP16H
• Formula: C16 H12 N2 O2
• Calculated formula: C16 H12 N2 O2
• SMILES: O=C(O)c1c2c(nc(c1)c1nc(ccc1)C)cccc2
• 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: 4.9065 ± 0.0003 Å
• b: 13.8542 ± 0.0008 Å
• c: 18.1645 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1234.74 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100.02 K
• Number of distinct elements: 4
• 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: 0.0505
• Residual factor for significantly intense reflections: 0.0405
• Weighted residual factors for significantly intense reflections: 0.0939
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No