Information card for entry 1516162

Structure parameters

• Formula: C24 H10 F8 I2 N4
• Calculated formula: C24 H10 F8 I2 N4
• SMILES: Ic1c(F)c(F)c(/N=N\c2c(F)c(F)c(I)c(F)c2F)c(F)c1F.n1ccc(/C=C\c2ccncc2)cc1
• 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: 40.225 ± 0.005 Å
• b: 5.8436 ± 0.0007 Å
• c: 25.726 ± 0.003 Å
• α: 90°
• β: 123.647 ± 0.001°
• γ: 90°
• Cell volume: 5034 ± 1.1 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: 0.0389
• Residual factor for significantly intense reflections: 0.0277
• Weighted residual factors for significantly intense reflections: 0.058
• Weighted residual factors for all reflections included in the refinement: 0.0656
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No