Information card for entry 7215427

Structure parameters

• Formula: C30 H50 Cl K2 N21 O33
• Calculated formula: C30 H34 Cl K2 N21 O33
• SMILES: [K]12345[O]=C6N7C8(C9(N6CN6C%10(C%11(N(C6=[O]1)CN1C6(C%12(N(C1=[O]2)CN1C2(C%13(N(C1=[O]3)CN1C3(C(N(C1=[O]4)C7)(N1C4=[O][K]7%14%15%16([O]=C(N8C1)N9CN%10C(=[O]7)N%11CN6C(=[O]%14)N%12CN2C(=[O]%15)N%13CN34)[O]=N(=[O]5)O%16)O)[O-])O)O)[O-])O)O)O)O)O.[Cl-].O.O.O.O.O.O.O.O.O.O
• Title of publication: Coordination polymers constructed from alkali metal ions and (HO)10cucurbit[5]uril
• Authors of publication: Xiao, Xin; Tao, Zhu; Xue, Sai-Feng; Zhang, Yun-Qian; Zhu, Qian-Jiang; Liu, Jing-Xin; Wei, Gang
• Journal of publication: CrystEngComm
• Year of publication: 2011
• Journal volume: 13
• Journal issue: 11
• Pages of publication: 3794
• a: 13.8265 ± 0.0008 Å
• b: 14.2642 ± 0.0008 Å
• c: 25.1428 ± 0.0014 Å
• α: 90°
• β: 92.711 ± 0.002°
• γ: 90°
• Cell volume: 4953.2 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0852
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No