Information card for entry 7224701

Structure parameters

• Formula: C44 H78 Ca2 Cd2 Cl8 N24 O25
• Calculated formula: C44 H52 Ca2 Cd2 Cl8 N24 O22
• SMILES: C1(N2CN3C(=O)N4C5(C3(C)N3CN6C2(C2(N1CN1C7C8N(CN9C(=O)N%10CN%11C(=O)N%12CN%13C%14C(N(C4)C(=O)N%14CN4C%12(C%11(N(C4=O)CN4C%10(C9(N(C4=O)CN8C1=O)C)C)C)C)N(CN5C3=O)C%13=O)C(=O)N7CN2C6=O)C)C)C)=O.[Ca]([OH2])([OH2])([OH2])([OH2])[OH2].[Cd]1(Cl)(Cl)(Cl)[Cl][Cd](Cl)([Cl]1)(Cl)Cl.[Ca]([OH2])([OH2])([OH2])([OH2])[OH2]
• Title of publication: Coordination of alkaline-earth metal cations to a symmetrical octamethyl-substituted cucurbituril in the presence of polychlorido cadmium(ii) anions
• Authors of publication: Shen, Fang-Fang; Wang, Chuan-Zeng; Zhao, Wen-Xuan; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Tao, Zhu; Lindoy, Leonard F.; Wei, Gang
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 26
• Pages of publication: 4988
• a: 10.4247 ± 0.0005 Å
• b: 13.3796 ± 0.0007 Å
• c: 15.0146 ± 0.0007 Å
• α: 71.1 ± 0.002°
• β: 69.931 ± 0.002°
• γ: 76.203 ± 0.002°
• Cell volume: 1841.79 ± 0.16 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0461
• Residual factor for significantly intense reflections: 0.0423
• Weighted residual factors for significantly intense reflections: 0.1188
• Weighted residual factors for all reflections included in the refinement: 0.1216
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No