Information card for entry 2233735

Structure parameters

• Chemical name: 5-(2-Nitro-1-phenylbutyl)-4-phenyl-1,2,3-selenadiazole
• Formula: C18 H17 N3 O2 Se
• Calculated formula: C18 H17 N3 O2 Se
• SMILES: c1ccccc1c1c([C@@H](c2ccccc2)[C@@H](CC)N(=O)=O)[se]nn1.c1ccccc1c1c([C@H](c2ccccc2)[C@H](CC)N(=O)=O)[se]nn1
• Title of publication: 5-(2-Nitro-1-phenylbutyl)-4-phenyl-1,2,3-selenadiazole
• Authors of publication: Sankari, S.; Sugumar, P.; Manisankar, P.; Muthusubramanian, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 3
• Pages of publication: o871
• a: 7.879 ± 0.005 Å
• b: 8.45 ± 0.005 Å
• c: 13.438 ± 0.005 Å
• α: 80.629 ± 0.005°
• β: 85.273 ± 0.005°
• γ: 75.352 ± 0.005°
• Cell volume: 853.2 ± 0.8 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: 0.043
• Residual factor for significantly intense reflections: 0.0316
• Weighted residual factors for significantly intense reflections: 0.0746
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes