Information card for entry 7708229

Structure parameters

• Formula: C26 H20 N2 O2 Se2
• Calculated formula: C26 H20 N2 O2 Se2
• SMILES: [Se]([Se]c1c(/N=C/c2c(O)cccc2)cccc1)c1ccccc1/N=C/c1ccccc1O
• Title of publication: Janus-Faced Oxidant and Antioxidant Profiles of Organo Diselenides
• Authors of publication: Upadhyay, Aditya; Jha, Raushan Kumar; BATABYAL, MONOJIT; Dutta, Tanoy; Koner, Apurba Lal; Kumar, Sangit
• Journal of publication: Dalton Transactions
• Year of publication: 2021
• a: 12.5499 ± 0.0008 Å
• b: 12.6715 ± 0.0007 Å
• c: 16.6217 ± 0.0011 Å
• α: 68.735 ± 0.002°
• β: 68.016 ± 0.002°
• γ: 89.905 ± 0.002°
• Cell volume: 2256.5 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1097
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1199
• Weighted residual factors for all reflections included in the refinement: 0.1421
• Goodness-of-fit parameter for all reflections included in the refinement: 0.984
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No