Information card for entry 2105727

Structure parameters

• Formula: C12 H2 F8 N2
• Calculated formula: C12 H2 F8 N2
• SMILES: Fc1c(F)cc(c(c1/N=N/c1c(F)c(F)cc(c1F)F)F)F
• 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: 6.21 ± 0.0008 Å
• b: 9.7294 ± 0.0013 Å
• c: 9.2163 ± 0.0013 Å
• α: 90°
• β: 98.019 ± 0.006°
• γ: 90°
• Cell volume: 551.4 ± 0.13 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.032
• Weighted residual factors for significantly intense reflections: 0.0962
• Weighted residual factors for all reflections included in the refinement: 0.1035
• Goodness-of-fit parameter for all reflections included in the refinement: 1.096
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes