Information card for entry 1549878

Structure parameters

• Formula: C44 H32 Cl6 N6
• Calculated formula: C44 H32 Cl6 N6
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.n1c2ccccc2n2c1c1ccc(cc1)c1nc3ccccc3n1Cc1ccc(cc1)c1nc3ccccc3n1Cc1ccc(cc1)C2
• 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: 5.7565 ± 0.0005 Å
• b: 25.735 ± 0.002 Å
• c: 26.34 ± 0.002 Å
• α: 90°
• β: 91.02 ± 0.002°
• γ: 90°
• Cell volume: 3901.5 ± 0.5 ų
• Cell temperature: 93 ± 2 K
• Ambient diffraction temperature: 93 ± 2 K
• Number of distinct elements: 4
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1361
• Residual factor for significantly intense reflections: 0.0911
• Weighted residual factors for significantly intense reflections: 0.2388
• Weighted residual factors for all reflections included in the refinement: 0.2893
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No