Information card for entry 4110832

Structure parameters

• Formula: C31 H25 B3 Cl3 F6 N3 O3
• Calculated formula: C31 H25 B3 Cl3 F6 N3 O3
• SMILES: O1c2c(C=[N](c3ccc(C)cc3)[B]1(F)F)c1O[B]([N](=Cc1c1O[B]([N](=Cc21)c1ccc(C)cc1)(F)F)c1ccc(C)cc1)(F)F.C(Cl)(Cl)Cl
• Title of publication: Schiff Base Route to Stackable Pseudo-Triphenylenes: Stereoelectronic Control of Assembly and Luminescence
• Authors of publication: Justin A. Riddle; Stephen P. Lathrop; John C. Bollinger; Dongwhan Lee
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Pages of publication: 10986 - 10987
• a: 7.907 ± 0.006 Å
• b: 14.917 ± 0.012 Å
• c: 15.106 ± 0.012 Å
• α: 65.716 ± 0.019°
• β: 89.06 ± 0.02°
• γ: 81.01 ± 0.02°
• Cell volume: 1602 ± 2 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0937
• Residual factor for significantly intense reflections: 0.0544
• Weighted residual factors for significantly intense reflections: 0.138
• Weighted residual factors for all reflections included in the refinement: 0.166
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No