Information card for entry 1550182

Structure parameters

• Chemical name: [3-H(OTf)]
• Formula: C42.94 H37 F3 N2 O4.5 Ru2 S
• Calculated formula: C42.9405 H37 F3 N2 O4.5 Ru2 S
• Title of publication: Brønsted Acid-Catalyzed Aromatic Annulation of Alkoxyallenes with Naphthols: A Reaction Sequence to Larger π-Conjugated Naphthopyrans with Aggregation-Induced Emission Characters
• Authors of publication: Zhang, Jinlong; Zhu, Lu; Shen, Kang; Yang, Huameng; Hang, Xiaochun; Jiang, Gaoxi
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 21.316 ± 0.004 Å
• b: 29.316 ± 0.006 Å
• c: 12.6238 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7889 ± 2 ų
• Cell temperature: 109 ± 2 K
• Ambient diffraction temperature: 108.9 K
• Number of distinct elements: 7
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0252
• Residual factor for significantly intense reflections: 0.0221
• Weighted residual factors for significantly intense reflections: 0.0495
• Weighted residual factors for all reflections included in the refinement: 0.0509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0574
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No