Information card for entry 1555093

Structure parameters

• Formula: C72 H64 N10 O6
• Calculated formula: C72 H64 N10 O6
• SMILES: c12Cc3cccc(Cc4cccc5Cc6cccc(Cc(ccc1)c2OCC(NCCc1c([nH]c2ccccc12)c1[nH]c2c(c1CCNC(=O)COc45)cccc2)=O)c6OCc1cn(nn1)Cc1ccccc1)c3OCc1cn(nn1)Cc1ccccc1
• Title of publication: Constructing bridged multifunctional calixarenes by intramolecular indole coupling
• Authors of publication: Bolshchikov, Boris; Volkov, Sergey; Sokolova, Daria; Gorbunov, Alexander; Serebryannikova, Alina; Gloriozov, Igor; Cheshkov, Dmitry; Bezzubov, Stanislav; Chung, Wen-Sheng; Kovalev, Vladimir; Vatsouro, Ivan
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 19
• Pages of publication: 3327
• a: 16.5782 ± 0.0011 Å
• b: 28.2895 ± 0.0019 Å
• c: 17.3002 ± 0.0011 Å
• α: 90°
• β: 93.414 ± 0.002°
• γ: 90°
• Cell volume: 8099.2 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150.15 K
• Number of distinct elements: 4
• 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: 0.2255
• Residual factor for significantly intense reflections: 0.1582
• Weighted residual factors for significantly intense reflections: 0.4204
• Weighted residual factors for all reflections included in the refinement: 0.4539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.472
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No