Information card for entry 7246076

Structure parameters

• Formula: C31 H27 Br Cu N2 P
• Calculated formula: C31 H27 Br Cu N2 P
• SMILES: [Cu]1(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2C=[N]1c1ccc(cc1)C
• Title of publication: Effect of non-covalent self-dimerization on the spectroscopic and electrochemical properties of mixed Cu(i) complexes
• Authors of publication: Cáceres-Vásquez, Joaquín; Jara, Danilo H.; Costamagna, Juan; Martínez-Gómez, Fabián; Silva, Carlos P.; Lemus, Luis; Freire, Eleonora; Baggio, Ricardo; Vera, Cristian; Guerrero, Juan
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 2
• Pages of publication: 825 - 838
• a: 34.1246 ± 0.0018 Å
• b: 9.336 ± 0.0003 Å
• c: 20.2331 ± 0.0009 Å
• α: 90°
• β: 119.101 ± 0.007°
• γ: 90°
• Cell volume: 5632.3 ± 0.6 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0874
• Residual factor for significantly intense reflections: 0.0357
• Weighted residual factors for significantly intense reflections: 0.0679
• Weighted residual factors for all reflections included in the refinement: 0.0728
• Goodness-of-fit parameter for all reflections included in the refinement: 0.832
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No