Information card for entry 7118714

Structure parameters

• Formula: C16 H8 F8 I2 N2 S2
• Calculated formula: C16 H8 F8 I2 N2 S2
• SMILES: C1SCCSC1.Fc1c(I)c(c(c(c1F)/N=N/c1c(c(c(c(c1F)F)I)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: 32.485 ± 0.002 Å
• b: 5.4079 ± 0.0004 Å
• c: 11.3764 ± 0.0008 Å
• α: 90°
• β: 91.042 ± 0.001°
• γ: 90°
• Cell volume: 1998.2 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0189
• Residual factor for significantly intense reflections: 0.0156
• Weighted residual factors for significantly intense reflections: 0.0338
• Weighted residual factors for all reflections included in the refinement: 0.0358
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Duplicate of: 7118648
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No