Information card for entry 7209260

Structure parameters

• Formula: C42 H70 I2 K2 N20 O21
• Calculated formula: C42 H47.3333 I K2 N20 O13.6667
• SMILES: O.O.O.O.[K+].[K+].[I-].O=C1N2CN3C(=O)N4CN5C(=O)N6C78C5(CCCC7)N5CN7C94C3(CCCC9)N(C7=O)CN3C2C2N1CN1C(=O)N4C7C1N(C(=O)N7CN1C79N(C(=O)N(C7(CCCC9)N(CN8C5=O)C1=O)C6)C4)CN2C3=O
• 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: 23.8792 ± 0.0008 Å
• b: 34.9081 ± 0.0013 Å
• c: 20.2709 ± 0.0008 Å
• α: 90°
• β: 93.448 ± 0.002°
• γ: 90°
• Cell volume: 16866.8 ± 1.1 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: 0.1388
• Residual factor for significantly intense reflections: 0.0934
• Weighted residual factors for significantly intense reflections: 0.2628
• Weighted residual factors for all reflections included in the refinement: 0.2946
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No