Information card for entry 2215367

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-1,2,3- selenadiazole
• Formula: C19 H18 Cl N3 O2 Se
• Calculated formula: C19 H18 Cl N3 O2 Se
• SMILES: [se]1c(C(c2ccc(cc2)C)C(N(=O)=O)(C)C)c(c2ccc(Cl)cc2)nn1
• Title of publication: 4-(4-Chlorophenyl)-5-[2-methyl-1-(4-methylphenyl)-2-nitropropyl]-1,2,3-selenadiazole
• Authors of publication: Gunasekaran, B.; Manivannan, V.; Saravanan, S.; Muthusubramanian, S.; Nethaji, M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4024 - o4024
• a: 13.346 ± 0.003 Å
• b: 9.636 ± 0.002 Å
• c: 14.887 ± 0.003 Å
• α: 90°
• β: 95.668 ± 0.004°
• γ: 90°
• Cell volume: 1905.1 ± 0.7 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0797
• Residual factor for significantly intense reflections: 0.0441
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.1023
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes