Information card for entry 7246226

Structure parameters

• Formula: C62 H44 Br2 N4
• Calculated formula: C62 H44 Br2 N4
• Title of publication: Back to the future: asymmetrical DπA 2,2′-bipyridine ligands for homoleptic copper(i)-based dyes in dye-sensitised solar cells
• Authors of publication: Risi, Guglielmo; Devereux, Mike; Prescimone, Alessandro; Housecroft, Catherine E.; Constable, Edwin C.
• Journal of publication: RSC Advances
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 7
• Pages of publication: 4122 - 4137
• a: 6.5334 ± 0.0006 Å
• b: 25.031 ± 0.002 Å
• c: 15.1033 ± 0.0013 Å
• α: 90°
• β: 102.382 ± 0.003°
• γ: 90°
• Cell volume: 2412.5 ± 0.4 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 4
• 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: 0.0313
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0751
• Weighted residual factors for all reflections included in the refinement: 0.0776
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No