Information card for entry 8104700

Structure parameters

• Formula: C22 H20 B2 F4 N4
• Calculated formula: C22 H20 B2 F4 N4
• Title of publication: Crystal structure of 2-phenylethynyl-1,3,6,8-tetramethylBOPHY (BOPHY = bis(difluoroboron)-1,2-bis((1H-pyrrol-2-yl)methylene)hydrazine), C22H20B2F4N4
• Authors of publication: Liu, Yingfan; Sun, Saisai; Ji, Guangqian; Li, Xiaochuan; Son, Young-A
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2021
• Journal volume: 236
• Journal issue: 4
• Pages of publication: 749 - 752
• a: 9.2506 ± 0.0002 Å
• b: 36.1677 ± 0.0013 Å
• c: 12.9475 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4331.9 ± 0.2 ų
• Cell temperature: 294.43 ± 0.1 K
• Ambient diffraction temperature: 294.43 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0805
• Residual factor for significantly intense reflections: 0.0729
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.1992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.14
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No