Information card for entry 4033238

Structure parameters

• Formula: C137 H213 N11 O27
• Calculated formula: C137 H213 N11 O27
• SMILES: Oc1cc(O)c2cc1C1c3c(O)cc(O)c(c3)C3c4c(O)cc(O)c(c4)C4c5c(O)cc(O)c(c5)C2CCCCCCCCCCCCC2c5c(O)cc(O)c(C(c6c(O)cc(O)c(c6)C(c6c(O)cc(O)c(C(c7c(O)cc(O)c2c7)CCCCCCCCCCCC1)c6)CCCCCCCCCCCC3)CCCCCCCCCCCC4)c5.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(C)C.C(=O)N(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: 16.597 ± 0.003 Å
• b: 42.559 ± 0.007 Å
• c: 19.786 ± 0.003 Å
• α: 90°
• β: 102.717 ± 0.002°
• γ: 90°
• Cell volume: 13633 ± 4 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1163
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.19
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No