Information card for entry 7064098

Structure parameters

• Formula: C77 H29 B2 Cl3 F40 N2
• Calculated formula: C77 H29 B2 Cl3 F40 N2
• Title of publication: Counteranion-controlled aggregation-induced emission in 10H-pyrido[1,2-a]-5-indolium salts: structure–property relationships and anion–π+ interactions
• Authors of publication: Mizuno, Shota; Suzuki, Haruka; Kato, Kunihiko; Kubota, Yasuhiro; Inuzuka, Toshiyasu; Ban, Takayuki; Funabiki, Kazumasa
• Journal of publication: New Journal of Chemistry
• Year of publication: 2025
• Journal volume: 49
• Journal issue: 45
• Pages of publication: 19479 - 19488
• a: 10.1711 ± 0.0002 Å
• b: 12.3512 ± 0.0003 Å
• c: 16.3633 ± 0.0003 Å
• α: 98.57 ± 0.002°
• β: 101.164 ± 0.002°
• γ: 112.216 ± 0.002°
• Cell volume: 1810.28 ± 0.08 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 1
• Hermann-Mauguin space group symbol: P 1
• Hall space group symbol: P 1
• Residual factor for all reflections: 0.0544
• Residual factor for significantly intense reflections: 0.0479
• Weighted residual factors for significantly intense reflections: 0.1118
• Weighted residual factors for all reflections included in the refinement: 0.1171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No