Information card for entry 1567764

Structure parameters

• Formula: C12 H11 Br2 F N2 S
• Calculated formula: C12 H11 Br2 F N2 S
• SMILES: [Br-].[Br-].s1c(C[NH3+])ccc1C#Cc1c(F)c[nH+]cc1
• 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: 4.5711 ± 0.001 Å
• b: 12.769 ± 0.003 Å
• c: 13.073 ± 0.003 Å
• α: 69.971 ± 0.006°
• β: 89.227 ± 0.006°
• γ: 85.826 ± 0.006°
• Cell volume: 714.9 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 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: 0.0563
• Residual factor for significantly intense reflections: 0.0309
• Weighted residual factors for significantly intense reflections: 0.0539
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No