Information card for entry 7246075

Structure parameters

• Formula: C32 H30 Br Cu N3 P
• Calculated formula: C32 H30 Br Cu N3 P
• SMILES: [Cu]1(Br)([P](c2ccccc2)(c2ccccc2)c2ccccc2)[n]2ccccc2C=[N]1c1ccc(N(C)C)cc1
• 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: 9.36873 ± 0.00018 Å
• b: 12.5828 ± 0.0003 Å
• c: 25.2196 ± 0.0006 Å
• α: 90°
• β: 97.584 ± 0.002°
• γ: 90°
• Cell volume: 2947 ± 0.12 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 2 K
• Number of distinct elements: 6
• 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: 0.0529
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0753
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No