Information card for entry 7228526

Structure parameters

• Chemical name: 4-(3-cyano-5-tertbutyl-phenyl)-3H-1,2,3,5-diselenadiazol-3-yl
• Formula: C12 H12 N3 Se2
• Calculated formula: C12 H12 N3 Se2
• Title of publication: High Z’ structures of 1,2,3,5-dithiadiazolyls and of 1,2,3,5-diselenadiazolyls containing the first structurally characterized monomeric diselenadiazolyls
• Authors of publication: Boeré, René; Hill, Nathan D. D.
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 9.379 ± 0.003 Å
• b: 10.667 ± 0.004 Å
• c: 20.458 ± 0.007 Å
• α: 80.562 ± 0.004°
• β: 84.783 ± 0.004°
• γ: 81.218 ± 0.004°
• Cell volume: 1990.8 ± 1.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Ambient diffracton pressure: 101 kPa
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1016
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1022
• Weighted residual factors for all reflections included in the refinement: 0.117
• Goodness-of-fit parameter for all reflections included in the refinement: 0.918
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No