Information card for entry 7058302

Structure parameters

• Formula: C15 H13 F5 N2 O2 S Se
• Calculated formula: C15 H13 F5 N2 O2 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: 17.4151 ± 0.0011 Å
• b: 6.5384 ± 0.0005 Å
• c: 15.8481 ± 0.0011 Å
• α: 90°
• β: 109.85 ± 0.003°
• γ: 90°
• Cell volume: 1697.4 ± 0.2 ų
• Cell temperature: 125 K
• Ambient diffraction temperature: 125 K
• Number of distinct elements: 7
• 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: 0.0839
• Residual factor for significantly intense reflections: 0.0413
• Weighted residual factors for significantly intense reflections: 0.0826
• Weighted residual factors for all reflections included in the refinement: 0.1012
• Goodness-of-fit parameter for all reflections included in the refinement: 0.963
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No