Information card for entry 7150759

Structure parameters

• Formula: C54 H109 N6 O27.5 S3
• Calculated formula: C54 H78 N6 O27.5 S3
• Title of publication: Selective recognition of tetrahedral dianions by a hexaaza cryptand receptor
• Authors of publication: Mateus, Pedro; Delgado, Rita; Brandão, Paula; Carvalho, Sílvia; Félix, Vítor
• Journal of publication: Organic & Biomolecular Chemistry
• Year of publication: 2009
• Journal volume: 7
• Journal issue: 22
• Pages of publication: 4661 - 4673
• a: 12.549 ± 0.0005 Å
• b: 15.0384 ± 0.0006 Å
• c: 19.0959 ± 0.0007 Å
• α: 99.51 ± 0.002°
• β: 99.578 ± 0.002°
• γ: 98.598 ± 0.002°
• Cell volume: 3446.1 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.1114
• Residual factor for significantly intense reflections: 0.0761
• Weighted residual factors for significantly intense reflections: 0.2188
• Weighted residual factors for all reflections included in the refinement: 0.251
• Goodness-of-fit parameter for all reflections included in the refinement: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No