Information card for entry 1554419

Structure parameters

• Formula: C20 H18
• Calculated formula: C20 H18
• SMILES: C1(=CCCc2ccccc12)C1=CCCc2c1cccc2
• Title of publication: Nickel catalyzed synthesis of 4,4′-bichromenes/4,4′-bithiochromenes and their Atropisomerism
• Authors of publication: Muthuramalingam, Somasundaram; Garg, Jai Anand; Karthick, R.; Fox, Thomas; Blacque, Olivier; Venkatesan, Koushik; Ramanathan, Saiganesh; Kabilan, Senthamaraikannan; Balasubramanian, K. K.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 1
• Pages of publication: 134
• a: 15.853 ± 0.003 Å
• b: 12.375 ± 0.002 Å
• c: 7.3639 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1444.7 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 2
• 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: 0.0757
• Residual factor for significantly intense reflections: 0.0456
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No