Information card for entry 7111822

Structure parameters

• Formula: C86 H110 Cl6 N8 O8 S
• Calculated formula: C86 H110 Cl6 N8 O8 S
• Title of publication: Sulfate templated assembly of neutral receptors in aqueous DMSO ‒ orthogonal versus biplane structures
• Authors of publication: Krzysztof M. Bak; Michal J. Chmielewski
• Journal of publication: Chem.Commun.
• Year of publication: 2014
• Journal volume: 50
• Pages of publication: 1305
• a: 50.553 ± 0.0009 Å
• b: 12.8629 ± 0.0002 Å
• c: 28.1196 ± 0.0004 Å
• α: 90°
• β: 112.216 ± 0.002°
• γ: 90°
• Cell volume: 16927.6 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0713
• Residual factor for significantly intense reflections: 0.0505
• Weighted residual factors for significantly intense reflections: 0.1201
• Weighted residual factors for all reflections included in the refinement: 0.132
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No