Information card for entry 4026821

Structure parameters

• Formula: C48 H28 B2 F4 N6 S8
• Calculated formula: C48 H28 B2 F4 N6 S8
• Title of publication: Replacing Phenyl Ring with Thiophene: An Approach to Longer Wavelength Aza-dipyrromethene Boron Difluoride (Aza-BODIPY) Dyes
• Authors of publication: Xinfu Zhang; Haibo Yu; Yi Xiao
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2012
• Journal volume: 77
• Pages of publication: 669 - 673
• a: 12.984 ± 0.011 Å
• b: 16.31 ± 0.013 Å
• c: 21.56 ± 0.017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4566 ± 6 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.2149
• Residual factor for significantly intense reflections: 0.0927
• Weighted residual factors for significantly intense reflections: 0.2352
• Weighted residual factors for all reflections included in the refinement: 0.2778
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No