Information card for entry 7236568

Structure parameters

• Formula: C30 H30 B F2 N3 S2 Si2
• Calculated formula: C30 H30 B F2 N3 S2 Si2
• Title of publication: Aza-BODIPY dyes with heterocyclic substituents and their derivatives bearing a cyanide co-ligand: NIR donor materials for vacuum-processed solar cells
• Authors of publication: Li, Tian-yi; Meyer, Toni; Meerheim, Rico; Höppner, Marco; Körner, Christian; Vandewal, Koen; Zeika, Olaf; Leo, Karl
• Journal of publication: Journal of Materials Chemistry A
• Year of publication: 2017
• Journal volume: 5
• Journal issue: 21
• Pages of publication: 10696
• a: 10.3714 ± 0.0019 Å
• b: 11.612 ± 0.002 Å
• c: 13.514 ± 0.003 Å
• α: 104.995 ± 0.007°
• β: 111.124 ± 0.006°
• γ: 91.603 ± 0.007°
• Cell volume: 1453.1 ± 0.5 ų
• Cell temperature: 200 K
• Ambient diffraction temperature: 200 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: 0.0672
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No