Information card for entry 1553064

Structure parameters

• Formula: C72 H114 Br4 Cl2 N4 O9
• Calculated formula: C72 H114 Br4 Cl2 N4 O9
• SMILES: c1(c(c2cc(C(CCC)c3c(c(C[NH2+]C4CCCCC4)c(O)c(c3)C(CCC)c3c(O)c(c(O)c(c3)C(CCC)c3c(O)c(c(O)c(c3)C2CCC)C[NH2+]C2CCCCC2)C[NH2+]C2CCCCC2)O)c1O)O)C[NH2+]C1CCCCC1.OCC.[Br-].[Br-].[Br-].[Br-].C(CCl)Cl
• Title of publication: N-Alkyl ammonium resorcinarene salts: multivalent halogen-bonded deep-cavity cavitands
• Authors of publication: Beyeh, N. Kodiah; Valkonen, Arto; Bhowmik, Sandip; Pan, Fangfang; Rissanen, K.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2015
• Journal volume: 2
• Journal issue: 4
• Pages of publication: 340
• a: 23.3371 ± 0.0003 Å
• b: 23.5232 ± 0.0002 Å
• c: 27.0473 ± 0.0003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 14848 ± 0.3 ų
• Cell temperature: 123.01 ± 0.1 K
• Ambient diffraction temperature: 123.01 ± 0.1 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0905
• Residual factor for significantly intense reflections: 0.0778
• Weighted residual factors for significantly intense reflections: 0.2208
• Weighted residual factors for all reflections included in the refinement: 0.2411
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No