Information card for entry 7118716

Structure parameters

• Formula: C12 H2 Br2 F6 N2
• Calculated formula: C12 H2 Br2 F6 N2
• SMILES: c1(c(c(c(cc1F)F)F)Br)/N=N/c1c(c(c(cc1F)F)F)Br
• 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: 10.63 ± 0.002 Å
• b: 4.7239 ± 0.0009 Å
• c: 12.695 ± 0.002 Å
• α: 90°
• β: 101.917 ± 0.002°
• γ: 90°
• Cell volume: 623.74 ± 0.19 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: 0.0218
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0403
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7118650
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No