Information card for entry 7057460

Structure parameters

• Formula: C6 H4 B F3 N2 Se
• Calculated formula: C6 H4 B F3 N2 Se
• Title of publication: Sigma-hole interactions in the molecular and crystal structures of N-boryl benzo-2,1,3-selenadiazoles
• Authors of publication: Lee, Jiwon; Lee, Lucia Myongwon; Arnott, Zachary; Jenkins, Hilary; Britten, James F.; Vargas-Baca, Ignacio
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 13
• Pages of publication: 10555
• a: 6.2428 ± 0.0008 Å
• b: 8.2197 ± 0.0011 Å
• c: 8.6827 ± 0.0011 Å
• α: 98.535 ± 0.002°
• β: 107.446 ± 0.002°
• γ: 103.743 ± 0.002°
• Cell volume: 401.12 ± 0.09 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.02
• Residual factor for significantly intense reflections: 0.0178
• Weighted residual factors for significantly intense reflections: 0.0407
• Weighted residual factors for all reflections included in the refinement: 0.0416
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No