Information card for entry 1516160

Structure parameters

• Formula: C24 H10 F8 I2 N4
• Calculated formula: C24 H10 F8 I2 N4
• SMILES: n1ccc(cc1)/C=C/c1ccncc1.Fc1c(/N=N\c2c(F)c(F)c(c(c2F)F)I)c(F)c(c(c1F)I)F
• Title of publication: Photo-mechanical azobenzene cocrystals and in situ X-ray diffraction monitoring of their optically-induced crystal-to-crystal isomerisation
• Authors of publication: Bushuyev, Oleksandr S.; Corkery, T. Christopher; Barrett, Christopher J.; Friščić, Tomislav
• Journal of publication: Chemical Science
• Year of publication: 2014
• Journal volume: 5
• Journal issue: 8
• Pages of publication: 3158
• a: 29.154 ± 0.005 Å
• b: 5.2244 ± 0.0009 Å
• c: 18.283 ± 0.003 Å
• α: 90°
• β: 120.726 ± 0.002°
• γ: 90°
• Cell volume: 2393.8 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0397
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0551
• Weighted residual factors for all reflections included in the refinement: 0.0602
• Goodness-of-fit parameter for all reflections included in the refinement: 1.025
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No