Information card for entry 7215774

Structure parameters

• Formula: C55 H69 B I N2 O5
• Calculated formula: C55 H69 B I N2 O5
• Title of publication: A hybrid bis(amino-styryl) substituted Bodipy dye and its conjugate diacid: synthesis, structure, spectroscopy and quantum chemical calculations.
• Authors of publication: Nano, Adela; Retailleau, Pascal; Hagon, Jerry P.; Harriman, Anthony; Ziessel, Raymond
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 21
• Pages of publication: 10187 - 10198
• a: 11.669 ± 0.002 Å
• b: 15.533 ± 0.003 Å
• c: 15.769 ± 0.003 Å
• α: 103.638 ± 0.004°
• β: 101.205 ± 0.004°
• γ: 107.161 ± 0.005°
• Cell volume: 2544.5 ± 0.8 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1015
• Residual factor for significantly intense reflections: 0.0803
• Weighted residual factors for significantly intense reflections: 0.2098
• Weighted residual factors for all reflections included in the refinement: 0.2364
• Goodness-of-fit parameter for all reflections included in the refinement: 1.077
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No