Information card for entry 7152035

Structure parameters

• Formula: C11 H16 N4 S2
• Calculated formula: C11 H16 N4 S2
• SMILES: S=C1N(CCCN2C(=S)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: 6.893 ± 0.002 Å
• b: 20.222 ± 0.006 Å
• c: 9.776 ± 0.003 Å
• α: 90°
• β: 106.617 ± 0.005°
• γ: 90°
• Cell volume: 1305.8 ± 0.7 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: 0.0594
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1011
• Weighted residual factors for all reflections included in the refinement: 0.1131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No