Information card for entry 7152036

Structure parameters

• Formula: C12 H18 N4 Se2
• Calculated formula: C12 H18 N4 Se2
• SMILES: C1(N(CCCCN2C(N(C=C2)C)=[Se])C=CN1C)=[Se]
• 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: 11.551 ± 0.0006 Å
• b: 8.8676 ± 0.0004 Å
• c: 14.669 ± 0.0009 Å
• α: 90°
• β: 107.566 ± 0.003°
• γ: 90°
• Cell volume: 1432.48 ± 0.13 ų
• Cell temperature: 291 ± 2 K
• Ambient diffraction temperature: 291 ± 2 K
• Number of distinct elements: 4
• 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: 0.0576
• Residual factor for significantly intense reflections: 0.0404
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.11
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No