Information card for entry 7114499

Structure parameters

• Formula: C42 H48 Br N O14
• Calculated formula: C42 H48 Br N O14
• Title of publication: Encapsulation of diquats by resorcinarenes: a novel staggered anion-solvent mediated hydrogen bonded capsule
• Authors of publication: Mansikkamäki, Heidi; Nissinen, Maija; Rissanen, Kari
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 17
• Pages of publication: 1902 - 1903
• a: 14.0994 ± 0.0002 Å
• b: 14.0971 ± 0.0002 Å
• c: 14.759 ± 0.0002 Å
• α: 118.53 ± 0.0005°
• β: 118.543 ± 0.0006°
• γ: 89.9977 ± 0.0008°
• Cell volume: 2162.81 ± 0.06 ų
• Cell temperature: 173 ± 0.2 K
• Ambient diffraction temperature: 173 ± 0.2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0757
• Residual factor for significantly intense reflections: 0.0627
• Weighted residual factors for significantly intense reflections: 0.1573
• Weighted residual factors for all reflections included in the refinement: 0.1682
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No