Information card for entry 7125847

Structure parameters

• Formula: C40 H44 F4 N12 O21 S5
• Calculated formula: C40 H44 F4 N12 O21 S5
• Title of publication: Fused bis-azacalixphyrin that reaches NIR-II absorptions.
• Authors of publication: Lavaud, Lucien; Azarias, Cloé; Canard, Gabriel; Pascal, Simon; Galiana, Joachim; Giorgi, Michel; Chen, Zhongrui; Jacquemin, Denis; Siri, Olivier
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2020
• Journal volume: 56
• Journal issue: 6
• Pages of publication: 896 - 899
• a: 12.8294 ± 0.0002 Å
• b: 12.9628 ± 0.0002 Å
• c: 17.3033 ± 0.0005 Å
• α: 81.9569 ± 0.0007°
• β: 83.7579 ± 0.0007°
• γ: 84.127 ± 0.002°
• Cell volume: 2821.31 ± 0.1 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: 0.1416
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2328
• Weighted residual factors for all reflections included in the refinement: 0.2752
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No