Information card for entry 2217950

Structure parameters

• Chemical name: Diethyl 2-[(4-nitrophenyl)(4-phenyl-1,2,3-selenadiazol-5-yl)methyl]malonate
• Formula: C22 H21 N3 O6 Se
• Calculated formula: C22 H21 N3 O6 Se
• Title of publication: Diethyl 2-[(4-nitrophenyl)(4-phenyl-1,2,3-selenadiazol-5-yl)methyl]malonate
• Authors of publication: Marx, A.; Saravanan, S.; Muthusubramanian, S.; Manivannan, V.; Rath, Nigam P.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2008
• Journal volume: 64
• Journal issue: 4
• Pages of publication: o729
• a: 9.953 ± 0.0006 Å
• b: 10.522 ± 0.0006 Å
• c: 12.2305 ± 0.0007 Å
• α: 79.35 ± 0.003°
• β: 74.632 ± 0.003°
• γ: 67.632 ± 0.003°
• Cell volume: 1137.05 ± 0.12 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 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: 0.0835
• Residual factor for significantly intense reflections: 0.0535
• Weighted residual factors for significantly intense reflections: 0.1434
• Weighted residual factors for all reflections included in the refinement: 0.1614
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes