Information card for entry 1549879

Structure parameters

• Formula: C63 H60 N6 O12 S3
• Calculated formula: C63 H59.78 N6 O12 S3
• SMILES: S(=O)(=O)([O-])c1ccc(C)cc1.S(=O)(=O)([O-])c1ccc(C)cc1.S(=O)(=O)([O-])c1ccc(C)cc1.O.O.O.n12c3ccccc3[nH+]c1c1ccc(cc1)c1n(c3c([nH+]1)cccc3)Cc1ccc(cc1)Cn1c3c([nH+]c1c1ccc(C2)cc1)cccc3
• Title of publication: Rational synthesis of benzimidazole[3]arenes by Cu^II-catalyzed post-macrocyclization transformation.
• Authors of publication: Tashiro, Shohei; Umeki, Tsutomu; Kubota, Ryou; Shionoya, Mitsuhiko
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 39
• Pages of publication: 7614 - 7619
• a: 9.9758 ± 0.0003 Å
• b: 14.1235 ± 0.0003 Å
• c: 21.6617 ± 0.0004 Å
• α: 98.632 ± 0.002°
• β: 94.107 ± 0.002°
• γ: 107.17 ± 0.002°
• Cell volume: 2861.15 ± 0.12 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 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: 0.0664
• Residual factor for significantly intense reflections: 0.0488
• Weighted residual factors for significantly intense reflections: 0.1241
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No