Information card for entry 7714566

Structure parameters

• Formula: C52 H47 Cu F6 N3 O2 P3
• Calculated formula: C52 H47 Cu F6 N3 O2 P3
• SMILES: [Cu]12([P](c3ccccc3)(c3ccccc3)c3c(Oc4c([P]1(c1ccccc1)c1ccccc1)cccc4)cccc3)[n]1ccc(cc1c1[n]2ccc(c1)C#N)C.[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: 10.9709 ± 0.0004 Å
• b: 12.4043 ± 0.0005 Å
• c: 19.8431 ± 0.0008 Å
• α: 106.02 ± 0.002°
• β: 96.377 ± 0.002°
• γ: 105.536 ± 0.002°
• Cell volume: 2450.27 ± 0.17 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1261
• Residual factor for significantly intense reflections: 0.0882
• Weighted residual factors for significantly intense reflections: 0.2077
• Weighted residual factors for all reflections included in the refinement: 0.2343
• Goodness-of-fit parameter for all reflections included in the refinement: 1.154
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No