Information card for entry 7058957

Structure parameters

• Formula: C29 H19 B F N3 O2 S2
• Calculated formula: C29 H19 B F N3 O2 S2
• Title of publication: Thieno[1,3,2]oxazaborinine-containing aza-BODIPYs with near infrared absorption bands: synthesis, photophysical properties, and device applications
• Authors of publication: Kubo, Yuji; Shimada, Takuma; Maeda, Kentaro; Hashimoto, Yuta
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 1
• Pages of publication: 29 - 37
• a: 24.542 ± 0.014 Å
• b: 7.437 ± 0.004 Å
• c: 27.588 ± 0.012 Å
• α: 90°
• β: 109.69 ± 0.04°
• γ: 90°
• Cell volume: 4741 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• 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: 0.0795
• Residual factor for significantly intense reflections: 0.0577
• Weighted residual factors for significantly intense reflections: 0.1099
• Weighted residual factors for all reflections included in the refinement: 0.1195
• Goodness-of-fit parameter for all reflections included in the refinement: 1.087
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No