Information card for entry 7118645

Structure parameters

• Formula: C12 H2 Br2 F6 N2
• Calculated formula: C12 H2 Br2 F6 N2
• SMILES: Brc1cc(c(c(c1/N=N\c1c(c(c(cc1Br)F)F)F)F)F)F
• 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: 11.822 ± 0.003 Å
• b: 5.6611 ± 0.0013 Å
• c: 20.062 ± 0.004 Å
• α: 90°
• β: 92.243 ± 0.003°
• γ: 90°
• Cell volume: 1341.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0558
• Residual factor for significantly intense reflections: 0.0333
• Weighted residual factors for significantly intense reflections: 0.067
• Weighted residual factors for all reflections included in the refinement: 0.0738
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No