Information card for entry 4032095

Structure parameters

• Formula: C30 H22 Cl6 N4 O2 Se2
• Calculated formula: C30 H22 Cl6 N4 O2 Se2
• SMILES: c12c(cccc1C(=O)N(c1ccc(cc1)C)[Se]2)/N=N/c1c2c(ccc1)C(=O)N(c1ccc(cc1)C)[Se]2.C(Cl)(Cl)Cl.C(Cl)(Cl)Cl
• 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: 22.883 ± 0.007 Å
• b: 12.0629 ± 0.0012 Å
• c: 15.901 ± 0.005 Å
• α: 90°
• β: 132.43 ± 0.05°
• γ: 90°
• Cell volume: 3240 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 6
• 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: 0.1291
• Residual factor for significantly intense reflections: 0.0707
• Weighted residual factors for significantly intense reflections: 0.1422
• Weighted residual factors for all reflections included in the refinement: 0.1754
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No