Information card for entry 7058295

Structure parameters

• Formula: C22 H14 F5 N3 O3 S Se
• Calculated formula: C22 H14 F5 N3 O3 S Se
• Title of publication: New insight into the chemistry of selenoureas: synthesis and single crystal structural study of diverse derivatives
• Authors of publication: Hua, Guoxiong; Du, Junyi; Carpenter-Warren, Cameron L.; Cordes, David B.; Slawin, Alexandra M. Z.; Woollins, J. Derek
• Journal of publication: New Journal of Chemistry
• Year of publication: 2019
• Journal volume: 43
• Journal issue: 18
• Pages of publication: 7035
• a: 12.9213 ± 0.0009 Å
• b: 7.5643 ± 0.0005 Å
• c: 22.5143 ± 0.0015 Å
• α: 90°
• β: 96.433 ± 0.007°
• γ: 90°
• Cell volume: 2186.7 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0331
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0577
• Weighted residual factors for all reflections included in the refinement: 0.0619
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No