Information card for entry 2215390

Structure parameters

• Chemical name: 5-[2-Methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenyl-1,2,3-selenadiazole
• Formula: C19 H19 N3 O2 Se
• Calculated formula: C19 H19 N3 O2 Se
• SMILES: [se]1c(c(c2ccccc2)nn1)C(c1ccc(cc1)C)C(N(=O)=O)(C)C
• Title of publication: 5-[2-Methyl-1-(4-methylphenyl)-2-nitropropyl]-4-phenyl-1,2,3-selenadiazole
• Authors of publication: B. Gunasekaran; S. Saravanan; V. Manivannan; S. Muthusubramanian; M. Nethaji
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 10
• Pages of publication: o4167 - o4167
• a: 10.184 ± 0.003 Å
• b: 10.592 ± 0.003 Å
• c: 17.408 ± 0.004 Å
• α: 90°
• β: 101.637 ± 0.004°
• γ: 90°
• Cell volume: 1839.2 ± 0.9 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 2 K
• Number of distinct elements: 5
• 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: 0.104
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.0998
• Weighted residual factors for all reflections included in the refinement: 0.1188
• Goodness-of-fit parameter for all reflections included in the refinement: 0.99
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes