Information card for entry 1550512

Structure parameters

• Formula: C41 H28 O2
• Calculated formula: C41 H28 O2
• SMILES: c1ccccc1C1(C=Cc2c(c3OC(C=Cc3c3c2cccc3)=C(c2ccccc2)c2ccccc2)O1)c1ccccc1
• 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, Xiao-Chun; Jiang, Gaoxi
• Journal of publication: Chemical Science
• Year of publication: 2019
• a: 9.7427 ± 0.0014 Å
• b: 13.5639 ± 0.0019 Å
• c: 21.658 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2862.1 ± 0.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 3
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0533
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.102
• Weighted residual factors for all reflections included in the refinement: 0.1106
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No