Information card for entry 7119020

Structure parameters

• Formula: C76 H76 O8
• Calculated formula: C76 H76 O8
• SMILES: C1c2c(cc(c(c2)OC)Cc2cc(OC)c(cc2OC)Cc2ccc(cc2)c2ccc(Cc3cc(c(cc3OC)Cc3cc(OC)c(cc3OC)Cc3ccc(cc3)c3ccc1cc3)OC)cc2)OC.c1ccccc1C.c1ccccc1C
• Title of publication: A high-yield synthesis of [m]biphenyl-extended pillar[n]arenes for an efficient selective inclusion of toluene and m-xylene in the solid state
• Authors of publication: Bo Gao; Li-Li Tan; Nan Song; Ke Li; Ying-Wei Yang
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 5804
• a: 11.4425 ± 0.0007 Å
• b: 11.4934 ± 0.0008 Å
• c: 13.0446 ± 0.0009 Å
• α: 74.006 ± 0.001°
• β: 71.922 ± 0.001°
• γ: 78.818 ± 0.001°
• Cell volume: 1556.65 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 3
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1069
• Residual factor for significantly intense reflections: 0.0686
• Weighted residual factors for significantly intense reflections: 0.1624
• Weighted residual factors for all reflections included in the refinement: 0.1937
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No