Information card for entry 4514120

Structure parameters

• Formula: C25 H18
• Calculated formula: C25 H18
• SMILES: c12ccccc1c(c1c(c2)c2c(cc1)cc(cc2)C)c1ccccc1
• Title of publication: Synthesis of Polysubstituted Polycyclic Aromatic Hydrocarbons by Gold-Catalyzed Cyclization‒Oxidation of Alkylidenecyclopropane-Containing 1,5-Enynes
• Authors of publication: Yu, Liu-Zhu; Wei, Yin; Shi, Min
• Journal of publication: ACS Catalysis
• Year of publication: 2017
• Journal volume: 7
• Journal issue: 7
• Pages of publication: 4242
• a: 13.316 ± 0.002 Å
• b: 20.47 ± 0.003 Å
• c: 6.2779 ± 0.001 Å
• α: 90°
• β: 101.369 ± 0.004°
• γ: 90°
• Cell volume: 1677.6 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 2
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0747
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1205
• Weighted residual factors for all reflections included in the refinement: 0.1342
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No