Information card for entry 2216594

Structure parameters

• Chemical name: 5-(2-Methyl-2-nitro-1-phenylpropyl)-4-phenyl-1,2,3-selenadiazole
• Formula: C18 H17 N3 O2 Se
• Calculated formula: C18 H17 N3 O2 Se
• SMILES: c1(c(c2ccccc2)nn[se]1)C(c1ccccc1)C(C)(C)N(=O)=O
• Title of publication: 5-(2-Methyl-2-nitro-1-phenylpropyl)-4-phenyl-1,2,3-selenadiazole
• Authors of publication: A. Marx; V. Manivannan; S. Saravanan; S. Muthusubramanian; B. Sridhar
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 12
• Pages of publication: o4676 - o4676
• a: 10.0178 ± 0.0008 Å
• b: 10.2084 ± 0.0008 Å
• c: 17.4139 ± 0.0014 Å
• α: 90°
• β: 104.82 ± 0.001°
• γ: 90°
• Cell volume: 1721.6 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0326
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0731
• Weighted residual factors for all reflections included in the refinement: 0.0749
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes