Information card for entry 7052448

Structure parameters

• Formula: C50 H74 Cl2 N2 O10
• Calculated formula: C50 H74 Cl2 N2 O10
• SMILES: c12cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C(c1cc(c(O)cc1O)C2CCC)CCC)CCC)CCC.[Cl-].[Cl-].[N+]12(C)CC[N+](C)(CC1)CC2.OC.OC
• 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: 11.3877 ± 0.0002 Å
• b: 12.5699 ± 0.0003 Å
• c: 17.5983 ± 0.0004 Å
• α: 99.359 ± 0.001°
• β: 91.183 ± 0.001°
• γ: 98.78 ± 0.001°
• Cell volume: 2453.73 ± 0.09 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: 0.1064
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.1282
• Weighted residual factors for all reflections included in the refinement: 0.1487
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No