Information card for entry 7237897

Structure parameters

• Chemical name: 3,13-Dibromo-5-methoxy-8,8,18,18-tetramethylbacteriochlorin
• Formula: C25 H26 Br2 N4 O
• Calculated formula: C25 H26 Br2 N4 O
• Title of publication: A bacteriochlorin-diketopyrrolopyrrole triad as a donor for solution-processed bulk heterojunction organic solar cells
• Authors of publication: Ponsot, Flavien; Bucher, Léo; Desbois, Nicolas; Rousselin, Yoann; Mondal, Pritam; Devillers, Charles H.; Romieu, Anthony; Gros, Claude P.; Singhal, Rahul; Sharma, Ganesh D.
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2019
• Journal volume: 7
• Journal issue: 31
• Pages of publication: 9655
• a: 18.3753 ± 0.001 Å
• b: 5.8406 ± 0.0003 Å
• c: 21.3396 ± 0.0019 Å
• α: 90°
• β: 92.947 ± 0.002°
• γ: 90°
• Cell volume: 2287.2 ± 0.3 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: I 1 2/a 1
• Hall space group symbol: -I 2ya
• Residual factor for all reflections: 0.0423
• Residual factor for significantly intense reflections: 0.0302
• Weighted residual factors for significantly intense reflections: 0.0682
• Weighted residual factors for all reflections included in the refinement: 0.0729
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No