Information card for entry 7057538

Structure parameters

• Formula: C32 H31 B Cl F2 N3 O
• Calculated formula: C32 H31 B Cl F2 N3 O
• Title of publication: Pyrimidine-containing β-iminoenolate difluoroboron complexes acting as non-traditional π-gelators and mechanofluorochromic dyes
• Authors of publication: Mi, Wenhua; Qu, Zhiyu; Sun, Jingbo; Zhang, Fushuang; Zhai, Lu; Zhao, Jinyu; Ye, Kaiqi
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 15
• Pages of publication: 12882
• a: 24.409 ± 0.002 Å
• b: 9.5355 ± 0.0008 Å
• c: 13.1083 ± 0.001 Å
• α: 90°
• β: 103.983 ± 0.003°
• γ: 90°
• Cell volume: 2960.6 ± 0.4 ų
• Cell temperature: 159.56 K
• Ambient diffraction temperature: 159.56 K
• Number of distinct elements: 7
• 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: 0.0464
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0833
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No