Information card for entry 7160273

Structure parameters

• Chemical name: bis(benzothiazolyl) -3-pyrrolyl BODIPY
• Formula: C9.25 H6.25 B0.25 Cl0.75 F0.5 N1.25 S0.5
• Calculated formula: C9.25 H6.25 B0.25 Cl0.75 F0.5 N1.25 S0.5
• Title of publication: Synthesis, structure, and spectral and electrochemical properties of new visible to NIR absorbing 3-pyrrolyl BODIPY derivatives.
• Authors of publication: Behera, Kanhu Charan; Chauhan, Pinky; Tiwari, Shubham; Ravikanth, Mangalampalli
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2025
• Journal volume: 23
• Journal issue: 4
• Pages of publication: 935 - 947
• a: 22.4102 ± 0.0006 Å
• b: 8.0136 ± 0.0002 Å
• c: 19.389 ± 0.0004 Å
• α: 90°
• β: 98.932 ± 0.002°
• γ: 90°
• Cell volume: 3439.78 ± 0.15 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0415
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1036
• 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