Information card for entry 2105728

Structure parameters

• Formula: C14 H6 F8 I2 N2 O S
• Calculated formula: C14 H6 F8 I2 N2 O S
• 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: 21.14 ± 0.003 Å
• b: 10.0766 ± 0.0016 Å
• c: 9.5589 ± 0.0015 Å
• α: 90°
• β: 111.347 ± 0.012°
• γ: 90°
• Cell volume: 1896.5 ± 0.5 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0399
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0579
• Weighted residual factors for all reflections included in the refinement: 0.065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No