Information card for entry 7209261

Structure parameters

• Formula: C45 H90 Cl2 K2 N20 O30
• Calculated formula: C45 H49.3333 Cl2 K2 N20 O11.6667
• SMILES: O.O.[Cl-].[Cl-].[K+].[K+].C1(=O)N2C34C5(CCC3)N1CN1C(=O)N3C67C1(CCC6)N1CN5C(=O)N4CN4C56C8(CCC5)N(CN5C(=O)N9CN%10C(=O)N(C3)C3%11C%10(CCC3)N(C(=O)N%11CN7C1=O)CN1C39C5(CCC3)N(C1=O)CN8C4=O)C(=O)N6C2
• Title of publication: An approach to networks based on coordination of alkyl-substituted cucurbit[5]urils and potassium ions
• Authors of publication: Li, Zhong-Fei; Liang, Li-Li; Wu, Feng; Zhou, Fa-Gen; Ni, Xin-Long; Feng, Xing; Xiao, Xin; Zhang, Yun-Qian; Xue, Sai-Feng; Zhu, Qian-Jiang; Clegg, Jack K.; Tao, Zhu; Lindoy, Leonard F.; Wei, Gang
• Journal of publication: CrystEngComm
• Year of publication: 2013
• Journal volume: 15
• Journal issue: 10
• Pages of publication: 1994
• a: 20.2298 ± 0.0008 Å
• b: 33.2253 ± 0.0011 Å
• c: 29.4252 ± 0.001 Å
• α: 90°
• β: 95.186 ± 0.002°
• γ: 90°
• Cell volume: 19696.9 ± 1.2 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1052
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1704
• Weighted residual factors for all reflections included in the refinement: 0.186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No