Information card for entry 7051733

Structure parameters

• Formula: C55 H64 Cl2 N26 O12
• Calculated formula: C55 H64 Cl2 N26 O12
• SMILES: [Cl-].[Cl-].C1(=O)N2C3C4N5C(=O)N3CN3C6(C7(C)N(CN8C9C%10N(CN%11C%12(C%13(C)N(CN%14C%15C%16N(CN%17C%18(C(C)(N(C5)C%17=O)N(CN14)C(=O)N%18CN%16C(=O)N%15CN%13C(=O)N%12CN%10C(=O)N9CN7C(=O)N6C2)C)C%14=O)C%11=O)C)C8=O)C3=O)C.c1(ccc(cc1)Cc1ccc(cc1)[NH3+])[NH3+]
• Title of publication: Exclusion complexes of the HCl salts of benzidine and bis(4-aminophenyl) methane with two methyl-substituted cucurbiturils
• Authors of publication: Yan, Ying; Xue, Sai-Feng; Cong, Hang; Zhang, Jian-Xing; Zhang, Yun-Qian; Zhu, Qian-Jiang; Tao, Zhu
• Journal of publication: New Journal of Chemistry
• Year of publication: 2009
• Journal volume: 33
• Journal issue: 10
• Pages of publication: 2136
• a: 16.897 ± 0.009 Å
• b: 18.037 ± 0.009 Å
• c: 18.475 ± 0.01 Å
• α: 68.835 ± 0.008°
• β: 69.689 ± 0.007°
• γ: 73.9 ± 0.008°
• Cell volume: 4849 ± 4 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 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: 0.1706
• Residual factor for significantly intense reflections: 0.0966
• Weighted residual factors for significantly intense reflections: 0.2334
• Weighted residual factors for all reflections included in the refinement: 0.2653
• Goodness-of-fit parameter for all reflections included in the refinement: 0.816
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No