Information card for entry 1516164

Structure parameters

• Formula: C22 H8 Br2 F8 N6
• Calculated formula: C22 H8 Br2 F8 N6
• SMILES: n1ccc(cc1)/N=N/c1ccncc1.Fc1c(/N=N/c2c(F)c(F)c(c(c2F)F)Br)c(F)c(c(c1F)Br)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: 5.9081 ± 0.0006 Å
• b: 8.3193 ± 0.0009 Å
• c: 23.198 ± 0.002 Å
• α: 94.956 ± 0.001°
• β: 93.481 ± 0.001°
• γ: 95.848 ± 0.001°
• Cell volume: 1127.25 ± 0.19 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0672
• Residual factor for significantly intense reflections: 0.0362
• Weighted residual factors for significantly intense reflections: 0.0615
• Weighted residual factors for all reflections included in the refinement: 0.0676
• Goodness-of-fit parameter for all reflections included in the refinement: 0.78
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No