Information card for entry 7055110

Structure parameters

• Common name: AzPy2HBF4
• Chemical name: AzPy2H_BF4
• Formula: C100.5 H71.5 B3 F12 N6 O1.83
• Calculated formula: C100.5 H71.5 B3 F12 N6 O1.828
• Title of publication: Synthesis and acid‒base properties of a proton-bridged biaryl compound based on pyridylazulene
• Authors of publication: Ninomiya, Kazuki; Harada, Yumi; Kanetou, Tomoaki; Suenaga, Yuma; Murafuji, Toshihiro; Tsunashima, Ryo
• Journal of publication: New J. Chem.
• Year of publication: 2015
• Journal volume: 39
• Journal issue: 12
• Pages of publication: 9079
• a: 13.677 ± 0.007 Å
• b: 16.455 ± 0.008 Å
• c: 19.539 ± 0.008 Å
• α: 70.956 ± 0.018°
• β: 76.3 ± 0.02°
• γ: 87.68 ± 0.02°
• Cell volume: 4035 ± 3 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 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: 0.1586
• Residual factor for significantly intense reflections: 0.1034
• Weighted residual factors for significantly intense reflections: 0.2693
• Weighted residual factors for all reflections included in the refinement: 0.3137
• Goodness-of-fit parameter for all reflections included in the refinement: 1.314
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No