Information card for entry 7160275

Structure parameters

• Chemical name: Re(I)-bis(benzothiazolyl) -3-pyrrolyl BODIPY
• Formula: C47 H40 B Cl7 F2 N5 O3 Re S2
• Calculated formula: C41 H26 B Cl7 F2 N5 O3 Re S2
• 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: 10.6474 ± 0.0003 Å
• b: 13.6874 ± 0.0006 Å
• c: 18.0722 ± 0.0007 Å
• α: 74.614 ± 0.004°
• β: 83.007 ± 0.003°
• γ: 73.867 ± 0.003°
• Cell volume: 2436.08 ± 0.17 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0421
• Residual factor for significantly intense reflections: 0.0383
• Weighted residual factors for significantly intense reflections: 0.0933
• Weighted residual factors for all reflections included in the refinement: 0.097
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No