Information card for entry 4316474

Structure parameters

• Formula: C60 H90 Cd6 Cl14 N24 O20
• Calculated formula: C60 H90 Cd6 Cl14 N24 O20
• SMILES: C1N2C3=[O][Cd]456([Cl][Cd]789([Cl]4[Cd]4([Cl]9)([O]=C9N%10C%11%12C%13(CCCC%12)N9CN9C%12%14C(CCCC%14)(N%14C%15N%12CN%13C%12N%11CN%11C%13%16CCCCC%17%16N(CN%16C(N%18C%19%20C%16(CCCC%20)N%16C%20N%19CN%19C%21%22CCCCC%23%22N(CN3C3%22C2(N(C%14)C2N%22CN%23C%19=[O][Cd]%14%19([O]=%20)([Cl][Cd]%20([O]=%15)([O]=2)([Cl][Cd]([O]=C%11N%17C%16)([O]=%12)([Cl]%14)([Cl]%19%20)Cl)Cl)Cl)CCCC3)C(N%21C%18)=[O]5)=[O]7)C(N%13C%10)=[O]8)N1C9=[O]4)([Cl]6)Cl)Cl)Cl.[OH3+].O.[OH3+].O.O.O.O.O
• Title of publication: Complexation of Cyclohexanocucurbit[6]uril with Cadmium Ions: X-ray Crystallographic and Electrochemical Study
• Authors of publication: Xing Feng; Zhong-Fei Li; Sai-Feng Xue; Zhu Tao; Qian-Jiang Zhu; Yun-Qian Zhang; Jing-Xin Liu
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 7638 - 7640
• a: 20.95 ± 0.002 Å
• b: 20.95 ± 0.002 Å
• c: 20.95 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9195 ± 1.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• Space group number: 205
• Hermann-Mauguin space group symbol: P a -3
• Hall space group symbol: -P 2ac 2ab 3
• Residual factor for all reflections: 0.0531
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.1325
• Weighted residual factors for all reflections included in the refinement: 0.1413
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No