Information card for entry 1565706

Structure parameters

• Formula: C18 H18 Cl2 Cu N12 O9
• Calculated formula: C18 H18 Cl2 Cu N12 O9
• SMILES: [Cu](Cl)([OH2])([OH2])[OH2].O=C1N2C3C4N1CN1C(=O)N5C6C1N(CN4C(N31)=O)C(=O)N6CN3C4N(C5)C(=O)N(C4N(C3=O)C1)C2.[Cl-]
• Title of publication: Anion control in the complexation of cucurbit[6]uril with Cu(II) salts
• Authors of publication: Hua, Zi-Yi; Chen, Chen; Zhou, Fu-Hou; Zhang, Hao; Zhu, Zhao Qiang; Ge, Wei-Wei; Chen, Kai
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2020
• Journal volume: 499
• Pages of publication: 119183
• a: 15.599 ± 0.005 Å
• b: 10.704 ± 0.005 Å
• c: 21.315 ± 0.007 Å
• α: 90°
• β: 105 ± 0.02°
• γ: 90°
• Cell volume: 3438 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 12
• Hermann-Mauguin space group symbol: I 1 2/m 1
• Hall space group symbol: -I 2y
• Residual factor for all reflections: 0.2358
• Residual factor for significantly intense reflections: 0.2258
• Weighted residual factors for significantly intense reflections: 0.46
• Weighted residual factors for all reflections included in the refinement: 0.4644
• Goodness-of-fit parameter for all reflections included in the refinement: 1.188
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No