Information card for entry 7152034

Structure parameters

• Formula: C11 H16 N4 Se2
• Calculated formula: C11 H16 N4 Se2
• SMILES: [Se]=C1N(C)C=CN1CCCN1C(=[Se])N(C)C=C1
• 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: 6.9814 ± 0.0002 Å
• b: 20.5732 ± 0.0006 Å
• c: 9.8023 ± 0.0002 Å
• α: 90°
• β: 105.643 ± 0.001°
• γ: 90°
• Cell volume: 1355.75 ± 0.06 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 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: 0.0436
• Residual factor for significantly intense reflections: 0.0293
• Weighted residual factors for significantly intense reflections: 0.0663
• Weighted residual factors for all reflections included in the refinement: 0.0872
• Goodness-of-fit parameter for all reflections included in the refinement: 1.646
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No