Information card for entry 4120383

Structure parameters

• Common name: cis-1a
• Chemical name: cis-dibromooctafluoroazobenzene, polymorph 2
• Formula: C12 Br2 F8 N2
• Calculated formula: C12 Br2 F8 N2
• SMILES: c1(c(c(c(c(c1F)F)/N=N\c1c(c(c(c(c1F)F)Br)F)F)F)F)Br
• 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: 13.707 ± 0.003 Å
• b: 5.597 ± 0.0011 Å
• c: 18.138 ± 0.003 Å
• α: 90°
• β: 103.254 ± 0.002°
• γ: 90°
• Cell volume: 1354.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.021
• Residual factor for significantly intense reflections: 0.0183
• Weighted residual factors for significantly intense reflections: 0.0445
• Weighted residual factors for all reflections included in the refinement: 0.0455
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No