Information card for entry 1567763

Structure parameters

• Formula: C12 H10 Br F N2 S
• Calculated formula: C12 H10 Br F N2 S
• Title of publication: Engineering hydrogen bonding to align molecular dipoles in organic solids for efficient second harmonic generation
• Authors of publication: Zhao, Ruyan; Zhu, Tong; Wang, Sasa; Jarrett-Wilkins, Charlie; Najjarian, Amin Morteza; Lough, Alan J.; Hoogland, Sjoerd; Sargent, Edward H.; Seferos, Dwight S.
• Journal of publication: Chemical Science
• Year of publication: 2022
• Journal volume: 13
• Journal issue: 41
• Pages of publication: 12144 - 12148
• a: 4.5926 ± 0.0003 Å
• b: 5.6626 ± 0.0004 Å
• c: 12.165 ± 0.0008 Å
• α: 86.311 ± 0.002°
• β: 88.909 ± 0.002°
• γ: 81.003 ± 0.002°
• Cell volume: 311.81 ± 0.04 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0249
• Residual factor for significantly intense reflections: 0.0228
• Weighted residual factors for significantly intense reflections: 0.0332
• Weighted residual factors for all reflections included in the refinement: 0.0334
• Goodness-of-fit parameter for all reflections included in the refinement: 1.053
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No