Information card for entry 4126422

Structure parameters

• Formula: C9 H9 N O5
• Calculated formula: C9 H9 N O5
• SMILES: O1c2ccc(N(=O)=O)c(OC)c2OCC1
• 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: 3.9358 ± 0.0002 Å
• b: 18.4765 ± 0.0007 Å
• c: 12.6373 ± 0.0005 Å
• α: 90°
• β: 97.475 ± 0.003°
• γ: 90°
• Cell volume: 911.17 ± 0.07 ų
• Cell temperature: 147 ± 2 K
• Ambient diffraction temperature: 147 ± 2 K
• Number of distinct elements: 4
• 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: 0.0506
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.108
• Weighted residual factors for all reflections included in the refinement: 0.1138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.042
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No