Information card for entry 4507296

Structure parameters

• Formula: C28 H17 Br F4 N2 O2
• Calculated formula: C28 H17 Br F4 N2 O2
• SMILES: Brc1c(F)c(F)c(c(F)c1F)C(=O)[O-].[nH]1c([nH+]c(c1c1ccccc1)c1ccccc1)c1ccccc1
• Title of publication: The Formation of Hydrogen-Bond Facilitated Salts with Tunable Optical Properties: An Experimental and Theoretical Study of 2,4,5-Triphenylimidazole
• Authors of publication: Yan, Dongpeng; Patel, Bhavnita; Delori, Amit; Jones, William; Duan, Xue
• Journal of publication: Crystal Growth & Design
• Year of publication: 2013
• Journal volume: 13
• Journal issue: 1
• Pages of publication: 333
• a: 8.1916 ± 0.0001 Å
• b: 23.5372 ± 0.0005 Å
• c: 12.5644 ± 0.0003 Å
• α: 90°
• β: 104.577 ± 0.001°
• γ: 90°
• Cell volume: 2344.53 ± 0.08 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• 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: 0.068
• Residual factor for significantly intense reflections: 0.0512
• Weighted residual factors for significantly intense reflections: 0.1049
• Weighted residual factors for all reflections included in the refinement: 0.1146
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No