Information card for entry 4032096

Structure parameters

• Formula: C28 H26 N4 O2 Se2
• Calculated formula: C28 H26 N4 O2 Se2
• SMILES: [Se]([Se]c1c(N)cccc1C(=O)Nc1ccc(cc1)C)c1c(N)cccc1C(=O)Nc1ccc(cc1)C
• Title of publication: Nitro-, Azo-, and Amino Derivatives of Ebselen: Synthesis, Structure, and Cytoprotective Effects.
• Authors of publication: Singh, Vijay P.; Poon, Jia-Fei; Yan, Jiajie; Lu, Xi; Ott, Marjam Karlsson; Butcher, Ray J.; Gates, Paul J.; Engman, Lars
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 1
• Pages of publication: 313 - 321
• a: 8.9772 ± 0.0002 Å
• b: 26.5501 ± 0.0005 Å
• c: 10.9101 ± 0.0003 Å
• α: 90°
• β: 96.2 ± 0.002°
• γ: 90°
• Cell volume: 2585.16 ± 0.1 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• 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: 0.0981
• Residual factor for significantly intense reflections: 0.0543
• Weighted residual factors for significantly intense reflections: 0.0813
• Weighted residual factors for all reflections included in the refinement: 0.0921
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No