Information card for entry 4033235

Structure parameters

• Formula: C92 H111 N3 O19
• Calculated formula: C92 H111 N3 O19
• SMILES: CN(C)C(=O)C.CN(C)C(=O)C.CN(C)C(=O)C.c12c(cc(c(c1)C1c3c(cc(c(c3)C3c4c(cc(c(c4)C4c5c(cc(c(c5)C2CCCCCCC2c5c(cc(c(c5)C(c5c(cc(c(C(c6c(cc(c(C(c7c(cc(c2c7)O)O)CCCCCC4)c6)O)O)CCCCCC3)c5)O)O)CCCCCC1)O)O)O)O)O)O)O)O)O)O
• 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: 21.191 ± 0.015 Å
• b: 32.62 ± 0.02 Å
• c: 19.973 ± 0.014 Å
• α: 90°
• β: 113.248 ± 0.007°
• γ: 90°
• Cell volume: 12685 ± 15 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: 0.1691
• Residual factor for significantly intense reflections: 0.1341
• Weighted residual factors for significantly intense reflections: 0.3574
• Weighted residual factors for all reflections included in the refinement: 0.3784
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No