Information card for entry 4037313

Structure parameters

• Formula: C61 H63 Cl9 N4 O2
• Calculated formula: C61 H63 Cl9 N4 O2
• SMILES: O=C1Nc2c3cc(c4cc5c(NC(=O)Nc6cc(cc7c6cc(c6cc8c(N1)cc(cc8cc6)C(C)(C)C)cc7)C(C)(C)C)cc(cc5cc4)C(C)(C)C)ccc3cc(c2)C(C)(C)C.ClC(Cl)Cl.ClC(Cl)Cl.ClC(Cl)Cl
• 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: 17.154 ± 0.002 Å
• b: 19.517 ± 0.003 Å
• c: 26.195 ± 0.003 Å
• α: 90°
• β: 127.031 ± 0.006°
• γ: 90°
• Cell volume: 7001.1 ± 1.7 ų
• Cell temperature: 113 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0857
• Residual factor for significantly intense reflections: 0.0767
• Weighted residual factors for significantly intense reflections: 0.2266
• Weighted residual factors for all reflections included in the refinement: 0.2368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No