Information card for entry 1504719

Structure parameters

• Common name: [K(H2O)2(CB6')2*2TFAH](TFA)*~4TFAH*~13H2O
• Chemical name: [K(H2O)2(CB6')2*2TFAH](TFA)*~4TFAH*~13H2O
• Formula: C100 H116 F21 K N48 O55
• Calculated formula: C90 H84 F6 K N48 O32
• Title of publication: Folding of long-chain alkanediammonium ions promoted by a cucurbituril derivative.
• Authors of publication: Huang, Wei-Hao; Zavalij, Peter Y.; Isaacs, Lyle
• Journal of publication: Organic letters
• Year of publication: 2008
• Journal volume: 10
• Journal issue: 12
• Pages of publication: 2577 - 2580
• a: 31.0746 ± 0.0011 Å
• b: 16.9744 ± 0.0006 Å
• c: 28.0904 ± 0.001 Å
• α: 90°
• β: 97.968 ± 0.001°
• γ: 90°
• Cell volume: 14673.9 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0711
• Residual factor for significantly intense reflections: 0.0537
• Weighted residual factors for significantly intense reflections: 0.1
• Weighted residual factors for all reflections included in the refinement: 0.1048
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No