Information card for entry 7152204

Structure parameters

• Formula: C72 H128.5 N20 O50.25 S8
• Calculated formula: C72 H122 N20 O50.25 S8
• Title of publication: Thermodynamic origins of selective binding affinity between p-sulfonatocalix[4,5]arenes with biguanidiniums.
• Authors of publication: Guo, Dong-Sheng; Zhang, Hong-Qing; Ding, Fei; Liu, Yu
• Journal of publication: Organic & biomolecular chemistry
• Year of publication: 2012
• Journal volume: 10
• Journal issue: 8
• Pages of publication: 1527 - 1536
• a: 20.657 ± 0.003 Å
• b: 18.786 ± 0.003 Å
• c: 26.624 ± 0.004 Å
• α: 90°
• β: 97.992 ± 0.005°
• γ: 90°
• Cell volume: 10231 ± 3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1042
• Residual factor for significantly intense reflections: 0.0881
• Weighted residual factors for significantly intense reflections: 0.212
• Weighted residual factors for all reflections included in the refinement: 0.2279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No