Information card for entry 4033236

Structure parameters

• Formula: C120 H175 N7 O25
• Calculated formula: C120.004 H175.009 N7.001 O25.001
• SMILES: c12c(cc(c(C3CCCCCCCCC4c5cc(c(cc5O)O)C5c6cc(c(cc6O)O)C6c7cc(C(CCCCCCCCC(c8cc3c(cc8O)O)c3c(cc(c(c3)C(CCCCCCCC6)c3c(cc(c(C1CCCCCCCC5)c3)O)O)O)O)c1cc4c(cc1O)O)c(cc7O)O)c2)O)O.C(=O)(C)N(C)C.N(C(=O)C)(C)C.CN(C)C(=O)C.CN(C)C(=O)C.CC(=O)N(C)C.CC(=O)N(C)C.CN(C)C(=O)C.C(OC(=O)C)C
• Title of publication: Synthesis and Structure of Feet-to-Feet Connected Bisresorcinarenes.
• Authors of publication: Shimoyama, Daisuke; Ikeda, Toshiaki; Sekiya, Ryo; Haino, Takeharu
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 24
• Pages of publication: 13220 - 13230
• a: 16.813 ± 0.004 Å
• b: 21.414 ± 0.005 Å
• c: 22.481 ± 0.005 Å
• α: 65.245 ± 0.003°
• β: 75.329 ± 0.003°
• γ: 88.64 ± 0.003°
• Cell volume: 7079 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1976
• Residual factor for significantly intense reflections: 0.1136
• Weighted residual factors for significantly intense reflections: 0.2829
• Weighted residual factors for all reflections included in the refinement: 0.3171
• Goodness-of-fit parameter for all reflections included in the refinement: 1.07
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No