Information card for entry 7059778

Structure parameters

• Formula: C40.67 H38 Br2 N3 O6.67
• Calculated formula: C40.6664 H37.9868 Br2 N3 O6.6666
• Title of publication: Poly-halogenated aza-bodipy dyes with improved solubility as a versatile synthetic platform for the design of photonic materials
• Authors of publication: David, Sylvain; Pilet, Guillaume; Berginc, Gérard; Andraud, Chantal; Maury, Olivier
• Journal of publication: New Journal of Chemistry
• Year of publication: 2020
• Journal volume: 44
• Journal issue: 30
• Pages of publication: 13125 - 13130
• a: 8.0075 ± 0.0011 Å
• b: 17.5214 ± 0.0017 Å
• c: 27.658 ± 0.004 Å
• α: 90°
• β: 94.252 ± 0.011°
• γ: 90°
• Cell volume: 3869.8 ± 0.9 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• 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: 0.0616
• Residual factor for significantly intense reflections: 0.0616
• Weighted residual factors for all reflections: 0.0917
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0902
• Goodness-of-fit parameter for all reflections included in the refinement: 1.3822
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No