Information card for entry 7064095

Structure parameters

• Formula: C21 H21 N O3 S
• Calculated formula: C21 H21 N O3 S
• 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: 6.6646 ± 0.0003 Å
• b: 11.2132 ± 0.0004 Å
• c: 12.7701 ± 0.0005 Å
• α: 73.514 ± 0.003°
• β: 80.003 ± 0.003°
• γ: 83.314 ± 0.003°
• Cell volume: 898.92 ± 0.06 ų
• Cell temperature: 101 ± 2 K
• Ambient diffraction temperature: 101 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0642
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.1341
• Weighted residual factors for all reflections included in the refinement: 0.1429
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No