Information card for entry 1550178

Structure parameters

• Formula: C20 H24 Cl2 N2 Ru
• Calculated formula: C20 H24 Cl2 N2 Ru
• SMILES: [Ru]1234(Cl)([NH](CC[NH]3C)C)([CH]3c5c(cccc5)[CH]2=[CH]1c1c(cccc1)[CH]4=3)Cl
• 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: 8.2597 ± 0.0003 Å
• b: 10.958 ± 0.0005 Å
• c: 12.6335 ± 0.0006 Å
• α: 66.777 ± 0.005°
• β: 75.242 ± 0.004°
• γ: 70.583 ± 0.004°
• Cell volume: 980.91 ± 0.08 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.0343
• Residual factor for significantly intense reflections: 0.0285
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0661
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No