Information card for entry 2105730

Structure parameters

• Formula: C40 H26 F8 I2 N4 O2
• Calculated formula: C40 H26 F8 I2 N4 O2
• SMILES: Fc1c(/N=N/c2c(F)c(F)c(c(c2F)F)I)c(F)c(c(c1F)I)F.COc1ccc(cc1)/C=C/c1ccncc1.COc1ccc(cc1)/C=C/c1ccncc1
• Title of publication: Azobenzene-based difunctional halogen-bond donor: towards the engineering of photoresponsive co-crystals
• Authors of publication: Saccone, Marco; Terraneo, Giancarlo; Pilati, Tullio; Cavallo, Gabriella; Priimagi, Arri; Metrangolo, Pierangelo; Resnati, Giuseppe
• Journal of publication: Acta Crystallographica Section B
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 1
• Pages of publication: 149 - 156
• a: 5.9758 ± 0.0006 Å
• b: 13.998 ± 0.002 Å
• c: 21.989 ± 0.003 Å
• α: 80.264 ± 0.012°
• β: 88.694 ± 0.012°
• γ: 81.381 ± 0.012°
• Cell volume: 1792.4 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 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: 0.0457
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0684
• Weighted residual factors for all reflections included in the refinement: 0.0734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No