Information card for entry 7101141

Structure parameters

• Common name: ((L-leucine + H+)2Ip-sulfonatocalix(6)arene)(L-leucine + H+)4).3.25H2O
• Formula: C78 H120.5 N6 O39.25 S6
• Calculated formula: C76.65 H94.5 N6 O39.25 S6
• Title of publication: Confinement of amino acids: Selective single crystal p-sulfonatocalix[6]arene complexation of L or D-leucine
• Authors of publication: Jerry L. Atwood; Scott J. Dalgarno; Michaele J. Hardie; Colin L. Raston
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 3
• a: 18.5302 ± 0.0008 Å
• b: 21.3013 ± 0.0008 Å
• c: 24.4166 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9637.7 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.1918
• Residual factor for significantly intense reflections: 0.09
• Weighted residual factors for significantly intense reflections: 0.1986
• Weighted residual factors for all reflections included in the refinement: 0.2378
• Goodness-of-fit parameter for all reflections included in the refinement: 1.216
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No