Information card for entry 2105729

Structure parameters

• Formula: C22 H8 F8 I2 N4
• Calculated formula: C22 H8 F8 I2 N4
• SMILES: n1ccc(cc1)c1ccncc1.Fc1c(/N=N/c2c(F)c(F)c(c(c2F)F)I)c(F)c(c(c1F)I)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: 5.9388 ± 0.001 Å
• b: 8.293 ± 0.002 Å
• c: 22.16 ± 0.004 Å
• α: 90°
• β: 95.371 ± 0.012°
• γ: 90°
• Cell volume: 1086.6 ± 0.4 ų
• Cell temperature: 103 ± 2 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0318
• Residual factor for significantly intense reflections: 0.0235
• Weighted residual factors for significantly intense reflections: 0.0466
• Weighted residual factors for all reflections included in the refinement: 0.0495
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No