Information card for entry 2237450

Structure parameters

• Chemical name: 5-[1-(4-Methylphenyl)-2-nitrobutyl]-4-phenyl-1,2,3-selenadiazole
• Formula: C19 H19 N3 O2 Se
• Calculated formula: C19 H19 N3 O2 Se
• SMILES: c1ccccc1c1c([C@@H](c2ccc(cc2)C)[C@@H](CC)N(=O)=O)[se]nn1.c1ccccc1c1c([C@H](c2ccc(cc2)C)[C@H](CC)N(=O)=O)[se]nn1
• Title of publication: 5-[1-(4-Methylphenyl)-2-nitrobutyl]-4-phenyl-1,2,3-selenadiazole
• Authors of publication: Sugumar, P.; Sankari, S.; Manisankar, P.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2013
• Journal volume: 69
• Journal issue: 3
• Pages of publication: o430
• a: 8.2088 ± 0.0005 Å
• b: 8.4755 ± 0.0005 Å
• c: 13.7031 ± 0.0008 Å
• α: 80.669 ± 0.003°
• β: 81.832 ± 0.003°
• γ: 76.681 ± 0.003°
• Cell volume: 910 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0314
• Weighted residual factors for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes