Information card for entry 7118644

Structure parameters

• Formula: C12 H2 Br2 F6 N2
• Calculated formula: C12 H2 Br2 F6 N2
• SMILES: Brc1c(/N=N\c2c(F)cc(F)c(F)c2Br)c(F)cc(F)c1F
• Title of publication: Azo⋯phenyl stacking: a persistent self-assembly motif guides the assembly of fluorinated cis-azobenzenes into photo-mechanical needle crystals
• Authors of publication: Bushuyev, Oleksandr S.; Tomberg, Anna; Vinden, Joanna R.; Moitessier, Nicolas; Barrett, Christopher J.; Friščić, Tomislav
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 10
• Pages of publication: 2103 - 2106
• a: 11.412 ± 0.003 Å
• b: 10.891 ± 0.003 Å
• c: 11.216 ± 0.003 Å
• α: 90°
• β: 104.541 ± 0.003°
• γ: 90°
• Cell volume: 1349.4 ± 0.6 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0709
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for significantly intense reflections: 0.069
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No