Information card for entry 7152206

Structure parameters

• Formula: C45 H81.5 N12.5 O32 S5
• Calculated formula: C45 H79.5 N12.5 O32 S5
• 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: 14.299 ± 0.0017 Å
• b: 20.408 ± 0.002 Å
• c: 22.893 ± 0.002 Å
• α: 90°
• β: 107.014 ± 0.006°
• γ: 90°
• Cell volume: 6388.1 ± 1.1 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 2 K
• Number of distinct elements: 5
• 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: 0.0755
• Residual factor for significantly intense reflections: 0.0655
• Weighted residual factors for significantly intense reflections: 0.1504
• Weighted residual factors for all reflections included in the refinement: 0.1559
• Goodness-of-fit parameter for all reflections included in the refinement: 1.184
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No