Information card for entry 4126423

Structure parameters

• Formula: C20 H18 Br2 Cl6 N2 O6
• Calculated formula: C20 H18 Br2 Cl6 N2 O6
• SMILES: C1COc2c(cc(c(c2O1)/N=N/c1c(cc(c2c1OCCO2)Br)OC)OC)Br.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• Title of publication: Near-Infrared Photoswitching of Azobenzenes under Physiological Conditions.
• Authors of publication: Dong, Mingxin; Babalhavaeji, Amirhossein; Collins, Catherine V.; Jarrah, Kareem; Sadovski, Oleg; Dai, Qiuyun; Woolley, G. Andrew
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2017
• a: 10.8792 ± 0.0004 Å
• b: 15.5118 ± 0.0005 Å
• c: 8.0195 ± 0.0003 Å
• α: 90°
• β: 101.652 ± 0.004°
• γ: 90°
• Cell volume: 1325.45 ± 0.08 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 6
• 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: 0.0551
• Residual factor for significantly intense reflections: 0.0427
• Weighted residual factors for significantly intense reflections: 0.1073
• Weighted residual factors for all reflections included in the refinement: 0.1149
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No