Information card for entry 4033237

Structure parameters

• Formula: C138 H202 N10 O26
• Calculated formula: C138 H202 N10 O26
• SMILES: c12c(cc(c(c1)C1c3c(O)cc(O)c(c3)C3c4c(O)cc(O)c(c4)C4c5c(O)cc(O)c(c5)C2CCCCCCCCCCC2c5c(O)cc(c(C(c6c(cc(c(c6)C(c6c(O)cc(O)c(C(c7c(O)cc(O)c2c7)CCCCCCCCCC1)c6)CCCCCCCCCC3)O)O)CCCCCCCCCC4)c5)O)O)O.CN(C)C=O.CN(C)C=O.C(=O)N(C)C.CN(C)C=O.CN(C)C=O.c1ccccc1.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.CN(C)C=O.c1ccccc1
• 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: 12.148 ± 0.003 Å
• b: 38.603 ± 0.008 Å
• c: 15.251 ± 0.003 Å
• α: 90°
• β: 108.773 ± 0.003°
• γ: 90°
• Cell volume: 6771 ± 3 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.112
• Residual factor for significantly intense reflections: 0.0823
• Weighted residual factors for significantly intense reflections: 0.2175
• Weighted residual factors for all reflections included in the refinement: 0.237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No