Information card for entry 7052447

Structure parameters

• Formula: C46 H64 Br2 N2 O9
• Calculated formula: C46 H64 Br2 N2 O9
• SMILES: c12cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C2CC)CC)CC)CC.[Br-].[Br-].[N+]12(CC[N+](CC1)(CC2)C)C.OCC
• Title of publication: Weak interactions between resorcinarenes and diquaternary alkyl ammonium cations
• Authors of publication: Heidi Mansikkamäki; Christoph A. Schalley; Maija Nissinen; Kari Rissanen
• Journal of publication: New Journal of Chemistry
• Year of publication: 2005
• Journal volume: 29
• Journal issue: 1
• Pages of publication: 116
• a: 12.0544 ± 0.0001 Å
• b: 12.8536 ± 0.0002 Å
• c: 15.3163 ± 0.0002 Å
• α: 85.953 ± 0.001°
• β: 84.491 ± 0.001°
• γ: 69.52 ± 0.001°
• Cell volume: 2211.14 ± 0.05 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0385
• Residual factor for significantly intense reflections: 0.0298
• Weighted residual factors for significantly intense reflections: 0.0651
• Weighted residual factors for all reflections included in the refinement: 0.0692
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No