Information card for entry 1508618

Structure parameters

• Formula: C87.75 H113.75 N5.25 O23.75
• Calculated formula: C87.7485 H113.746 N5.2495 O23.7495
• SMILES: c1c2c(cc(c1C1c3cc(c(cc3O)O)C3c4cc(c(cc4O)O)C4c5cc(c(cc5O)O)C2CCCCC2c5cc(c(cc5O)O)C(c5cc(c(cc5O)O)C(c5cc(c(cc5O)O)C(c5cc2c(cc5O)O)CCCC4)CCCC3)CCCC1)O)O.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O=CN(C)C.O.O.O
• Title of publication: Modified synthesis and supramolecular polymerization of rim-to-rim connected bisresorcinarenes.
• Authors of publication: Yamada, Hitomi; Ikeda, Toshiaki; Mizuta, Tsutomu; Haino, Takeharu
• Journal of publication: Organic letters
• Year of publication: 2012
• Journal volume: 14
• Journal issue: 17
• Pages of publication: 4510 - 4513
• a: 17.196 ± 0.003 Å
• b: 20.217 ± 0.004 Å
• c: 27.804 ± 0.005 Å
• α: 75.126 ± 0.003°
• β: 86.009 ± 0.003°
• γ: 66.856 ± 0.002°
• Cell volume: 8585 ± 3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.191
• Residual factor for significantly intense reflections: 0.1268
• Weighted residual factors for significantly intense reflections: 0.2652
• Weighted residual factors for all reflections included in the refinement: 0.3036
• Goodness-of-fit parameter for all reflections included in the refinement: 1.127
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No