Information card for entry 7119021

Structure parameters

• Chemical name: m-xylene2_Bp_ExP6
• Formula: C78 H80 O8
• Calculated formula: C78 H80 O8
• SMILES: C1c2c(cc(c(c2)OC)Cc2cc(OC)c(cc2OC)Cc2ccc(c3ccc(cc3)Cc3c(cc(c(c3)OC)Cc3c(OC)cc(c(OC)c3)Cc3ccc(cc3)c3ccc1cc3)OC)cc2)OC.c1ccc(cc1C)C.c1ccc(cc1C)C
• 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: 11.3535 ± 0.0013 Å
• b: 11.5292 ± 0.0013 Å
• c: 13.4501 ± 0.0015 Å
• α: 70.421 ± 0.002°
• β: 73.067 ± 0.002°
• γ: 78.916 ± 0.002°
• Cell volume: 1578.1 ± 0.3 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: 0.0933
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.1309
• Weighted residual factors for all reflections included in the refinement: 0.1532
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No