Information card for entry 1516163

Structure parameters

• Formula: C24 H10 Br2 F8 N4
• Calculated formula: C24 H10 Br2 F8 N4
• SMILES: n1ccc(cc1)/C=C/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: 6.0828 ± 0.0011 Å
• b: 8.3133 ± 0.0015 Å
• c: 12.157 ± 0.002 Å
• α: 70.137 ± 0.002°
• β: 84.722 ± 0.002°
• γ: 79.999 ± 0.002°
• Cell volume: 569.04 ± 0.17 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0286
• Residual factor for significantly intense reflections: 0.0238
• Weighted residual factors for significantly intense reflections: 0.0561
• Weighted residual factors for all reflections included in the refinement: 0.0578
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No