Information card for entry 7152037

Structure parameters

• Formula: C13 H20 N4 Se2
• Calculated formula: C13 H20 N4 Se2
• SMILES: [Se]=C1N(CCCCCN2C(=[Se])N(C=C2)C)C=CN1C
• Title of publication: Inhibition of peroxynitrite- and peroxidase-mediated protein tyrosine nitration by imidazole-based thiourea and selenourea derivatives.
• Authors of publication: Bhabak, Krishna P.; Satheeshkumar, Kandhan; Jayavelu, Subramaniam; Mugesh, Govindasamy
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2011
• Journal volume: 9
• Journal issue: 21
• Pages of publication: 7343 - 7350
• a: 11.7252 ± 0.0009 Å
• b: 8.7848 ± 0.0007 Å
• c: 33.465 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3447 ± 0.5 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1313
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.127
• Weighted residual factors for all reflections included in the refinement: 0.1419
• Goodness-of-fit parameter for all reflections included in the refinement: 0.837
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No