Information card for entry 7224702

Structure parameters

• Formula: C44 H92 Cd2 Cl8 N24 O32 Sr2
• Calculated formula: C44 H52 Cd2 Cl8 N24 O24 Sr2
• SMILES: C1(=O)N2C3(C4(N1CN1C(N5C6(C1(N1CN4C(=O)N3CN3C(=O)N4CN7C(=O)N8CN9C(=O)N%10CN%11C%12C(N(C5)C(=O)N%12CN5C%10(C9(N(C5=O)CN5C8(C7(N(C5=O)CN5C4C3N(C5=O)C2)C)C)C)C)N(CN6C1=O)C%11=O)C)C)=O)C)C.[Cd]1(Cl)([Cl][Cd](Cl)(Cl)([Cl]1)(Cl)[OH2])(Cl)([OH2])Cl.[Sr]([OH2])([OH2])([OH2])([OH2])[OH2].[Sr]([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: 10.694 ± 0.019 Å
• b: 13.459 ± 0.023 Å
• c: 15.1057 ± 0.0027 Å
• α: 99.314 ± 0.028°
• β: 107.545 ± 0.018°
• γ: 105.669 ± 0.018°
• Cell volume: 1925 ± 5 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: 0.0782
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.2033
• Weighted residual factors for all reflections included in the refinement: 0.2125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No