Information card for entry 7059779

Structure parameters

• Formula: C50 H57 Br2 N3 O2
• Calculated formula: C50 H57 Br2 N3 O2
• 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: 9.4848 ± 0.0013 Å
• b: 11.075 ± 0.0013 Å
• c: 22.1993 ± 0.0016 Å
• α: 77.14 ± 0.008°
• β: 79.573 ± 0.009°
• γ: 73.999 ± 0.011°
• Cell volume: 2167.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0773
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.063
• Weighted residual factors for significantly intense reflections: 0.0468
• Weighted residual factors for all reflections included in the refinement: 0.0434
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1691
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No