Information card for entry 2233377

Structure parameters

• Chemical name: Ethyl 2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)-3-<i>p</i>-tolylpropanoate
• Formula: C26 H24 N2 O2 Se
• Calculated formula: C26 H24 N2 O2 Se
• SMILES: c1ccccc1c1c([C@H](c2ccc(cc2)C)[C@@H](c2ccccc2)C(=O)OCC)[se]nn1.c1ccccc1c1c([C@@H](c2ccc(cc2)C)[C@H](c2ccccc2)C(=O)OCC)[se]nn1
• Title of publication: Ethyl 2-phenyl-3-(4-phenyl-1,2,3-selenadiazol-5-yl)-3-<i>p</i>-tolylpropanoate
• Authors of publication: Sankari, S.; Sugumar, P.; Manisankar, T.; Muthusubramanian, S.; Ponnuswamy, M. N.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o447
• a: 12.148 ± 0.005 Å
• b: 12.333 ± 0.005 Å
• c: 16.522 ± 0.005 Å
• α: 90°
• β: 108.768 ± 0.005°
• γ: 90°
• Cell volume: 2343.7 ± 1.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0822
• Residual factor for significantly intense reflections: 0.0417
• Weighted residual factors for significantly intense reflections: 0.098
• Weighted residual factors for all reflections included in the refinement: 0.1143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes