Information card for entry 4026820

Structure parameters

• Formula: C28 H18 B F2 N3 S2
• Calculated formula: C28 H18 B F2 N3 S2
• 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: 10.776 ± 0.002 Å
• b: 12.517 ± 0.003 Å
• c: 17.465 ± 0.004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2355.7 ± 0.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0508
• Residual factor for significantly intense reflections: 0.043
• Weighted residual factors for significantly intense reflections: 0.1488
• Weighted residual factors for all reflections included in the refinement: 0.1689
• Goodness-of-fit parameter for all reflections included in the refinement: 0.55
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No