Information card for entry 7119855

Structure parameters

• Formula: C36 H62 Ca2 Cl4 N16 O22
• Calculated formula: C36 H48 Ca2 Cl4 N16 O22
• SMILES: [Ca]123([O]=C4N5C6N7C8=[O][Ca]9%10([O]=C%11N%12C%13N(C(=[O]1)N1CN4C(N8CN%11C1C%13(C)C)C6(C)C)CN1C(=[O]2)N2C4N(C(=[O]9)N(C%12)C1C4(C)C)CN1C(N(C4N(C(=[O]3)N(C2)C1C4(C)C)C5)C7)=[O]%10)([OH2])([OH2])[OH2])([OH2])([OH2])[OH2].[Cl-].[Cl-].[Cl-].[Cl-].O.O.O.O.O.O.O.O
• Title of publication: The smallest cucurbituril analogue with high affinity for Ag().
• Authors of publication: Wu, Yufan; Xu, Lixi; Shen, Yenan; Wang, Yang; Zou, Lei; Wang, Qiaochun; Jiang, Xiaoqing; Liu, Jiansen; Tian, He
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2017
• Journal volume: 53
• Journal issue: 29
• Pages of publication: 4070 - 4072
• a: 12.207 ± 0.004 Å
• b: 21.254 ± 0.006 Å
• c: 22.602 ± 0.007 Å
• α: 90°
• β: 101.677 ± 0.005°
• γ: 90°
• Cell volume: 5743 ± 3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1591
• Residual factor for significantly intense reflections: 0.0942
• Weighted residual factors for significantly intense reflections: 0.2427
• Weighted residual factors for all reflections included in the refinement: 0.2938
• Goodness-of-fit parameter for all reflections included in the refinement: 1.018
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No