Information card for entry 7014319

Structure parameters

• Formula: C74 H84 Cl6 F12 K2 N2 O19 P2
• Calculated formula: C74 H84 Cl6 F12 K2 N2 O19 P2
• SMILES: [K]123456[O]7c8cc9C%10(c%11cc%12c%13cc%11C(c9cc8OCC[O]4CC[O]5CCOc4cc5C8(c9cc%11[O]%14[K]%15%16%17([O](CC%14)CC[O]%15CC[O]%13%16)([O](CCOc%11cc9C(c5cc4[O]3CC[O]2CC[O]1CC7)(CC8)C)CC[O]%17CCO%12)Oc1c2c(c(O6)c3c[nH+]ccc13)cc[nH+]c2)C)(CC%10)C)C.[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl.[P](F)(F)(F)(F)(F)[F-].ClC(Cl)Cl.O
• Title of publication: Controlling the rotation of a complexed guest within a molecular cage.
• Authors of publication: Yen, Ming-Liang; Chen, Nai-Chia; Lai, Chien-Chen; Liu, Yi-Hung; Peng, Shie-Ming; Chiu, Sheng-Hsien
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 10
• Pages of publication: 2163 - 2166
• a: 9.3095 ± 0.001 Å
• b: 13.4294 ± 0.001 Å
• c: 17.4556 ± 0.0015 Å
• α: 92.96 ± 0.007°
• β: 101.96 ± 0.008°
• γ: 102.545 ± 0.008°
• Cell volume: 2073.3 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2069
• Residual factor for significantly intense reflections: 0.1417
• Weighted residual factors for significantly intense reflections: 0.3387
• Weighted residual factors for all reflections included in the refinement: 0.3727
• Goodness-of-fit parameter for all reflections included in the refinement: 1.953
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No