Information card for entry 4120382

Structure parameters

• Common name: cis-1
• Chemical name: cis-dibromooctafluoroazobenzene polymorph 1
• Formula: C12 Br2 F8 N2
• Calculated formula: C12 Br2 F8 N2
• SMILES: Fc1c(Br)c(c(c(c1F)/N=N/c1c(c(c(c(c1F)F)Br)F)F)F)F
• Title of publication: Shaping Crystals with Light: Crystal-to-Crystal Isomerization and Photomechanical Effect in Fluorinated Azobenzenes
• Authors of publication: Oleksandr S. Bushuyev; Anna Tomberg; Tomislav Friščić; Christopher J. Barrett
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12556 - 12559
• a: 23.402 ± 0.002 Å
• b: 5.3155 ± 0.0005 Å
• c: 11.6756 ± 0.001 Å
• α: 90°
• β: 110.802 ± 0.001°
• γ: 90°
• Cell volume: 1357.7 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 4
• 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: 0.0216
• Residual factor for significantly intense reflections: 0.02
• Weighted residual factors for significantly intense reflections: 0.0513
• Weighted residual factors for all reflections included in the refinement: 0.052
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No