Information card for entry 7714565

Structure parameters

• Formula: C52 H44 Cu F6 N4 O2 P3
• Calculated formula: C52 H44 Cu F6 N4 O2 P3
• SMILES: [Cu]12([P](c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)(c1ccccc1)c1ccccc1)[n]1c(c3[n]2ccc(c3)C#N)cc(cc1)C#N.[P](F)(F)(F)(F)(F)[F-].O(CC)CC
• Title of publication: Syntheses, characterization, crystal structures and applications as sensitizers in solar cells of novel heteroleptic Cu(I) complexes containing nitrile-substituted 2,2'-bipyridyl ligands.
• Authors of publication: Tomás, Federico M A; Calvo, Natalia L.; Vega, Nadia C.; Vieyra, Faustino E Morán; Vega, Daniel R.; Comedi, David; Katz, Néstor E; Fagalde, Florencia
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2024
• Journal volume: 53
• Journal issue: 2
• Pages of publication: 808 - 819
• a: 20.2471 ± 0.0008 Å
• b: 12.976 ± 0.0005 Å
• c: 18.7049 ± 0.0007 Å
• α: 90°
• β: 92.183 ± 0.001°
• γ: 90°
• Cell volume: 4910.7 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 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: 0.0932
• Residual factor for significantly intense reflections: 0.0632
• Weighted residual factors for significantly intense reflections: 0.1455
• Weighted residual factors for all reflections included in the refinement: 0.1686
• Goodness-of-fit parameter for all reflections included in the refinement: 1.177
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No