Information card for entry 2217567

Structure parameters

• Chemical name: 4-(4-Chlorophenyl)-5-[1-(4-chlorophenyl)-2-methyl-2-nitropropyl]-1,2,3- selenadiazole
• Formula: C18 H15 Cl2 N3 O2 Se
• Calculated formula: C18 H15 Cl2 N3 O2 Se
• SMILES: [se]1nnc(c1C(c1ccc(Cl)cc1)C(N(=O)=O)(C)C)c1ccc(Cl)cc1
• Title of publication: 4-(4-Chlorophenyl)-5-[1-(4-chlorophenyl)-2-methyl-2-nitropropyl]-1,2,3-selenadiazole
• Authors of publication: A. Marx; S. Saravanan; S. Muthusubramanian; V. Manivannan; Nigam P. Rath
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 2
• Pages of publication: o349 - o349
• a: 7.8352 ± 0.0002 Å
• b: 10.9208 ± 0.0003 Å
• c: 11.5507 ± 0.0003 Å
• α: 75.381 ± 0.001°
• β: 89.044 ± 0.001°
• γ: 83.331 ± 0.001°
• Cell volume: 949.8 ± 0.04 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0345
• Residual factor for significantly intense reflections: 0.0261
• Weighted residual factors for significantly intense reflections: 0.0612
• Weighted residual factors for all reflections included in the refinement: 0.0641
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes