Information card for entry 4037310

Structure parameters

• Formula: C58.66667 H62 N4 O2.33333 S0.33333
• Calculated formula: C58.6667 H62 N4 O2.33333 S0.333333
• SMILES: C1(=O)Nc2cc(cc3ccc(cc23)c2ccc3cc(cc(NC(=O)Nc4cc(cc5ccc(c6ccc7cc(cc(N1)c7c6)C(C)(C)C)cc45)C(C)(C)C)c3c2)C(C)(C)C)C(C)(C)C.S(=O)(C)C
• Title of publication: Chloride Selective Macrocyclic Bisurea Derivatives with 2,2'-Binaphthalene Moieties as Spacers.
• Authors of publication: Satake, Akira; Ishizawa, Yuki; Katagiri, Hiroshi; Kondo, Shin-Ichi
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2016
• Journal volume: 81
• Journal issue: 20
• Pages of publication: 9848 - 9857
• a: 31.448 ± 0.008 Å
• b: 17.914 ± 0.004 Å
• c: 72.329 ± 0.018 Å
• α: 90°
• β: 93.536 ± 0.004°
• γ: 90°
• Cell volume: 40670 ± 17 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1134
• Residual factor for significantly intense reflections: 0.0847
• Weighted residual factors for significantly intense reflections: 0.2609
• Weighted residual factors for all reflections included in the refinement: 0.2837
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No