Information card for entry 1553856

Structure parameters

• Common name: Benzoxymethoxy Pillerene
• Formula: C81 H82 O10
• Calculated formula: C81 H82 O10
• SMILES: C(c1ccccc1)Oc1c2cc(OC)c(c1)Cc1cc(OC)c(cc1OCc1ccccc1)Cc1cc(OCc3ccccc3)c(cc1OC)Cc1cc(OC)c(cc1OCc1ccccc1)Cc1cc(OCc3ccccc3)c(cc1OC)C2.CCCCCC
• Title of publication: A new approach for the synthesis of mono- and A1/A2-dihydroxy-substituted pillar[5]arenes and their complexation with alkyl alcohols in solution and in the solid state
• Authors of publication: Al-Azemi, Talal F.; Mohamod, Abdirahman A.; Vinodh, Mickey; Alipour, Fatemeh H.
• Journal of publication: Organic Chemistry Frontiers
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 1
• Pages of publication: 10
• a: 12.0438 ± 0.0011 Å
• b: 14.5042 ± 0.0014 Å
• c: 22.049 ± 0.003 Å
• α: 72.623 ± 0.005°
• β: 76.291 ± 0.005°
• γ: 77.888 ± 0.005°
• Cell volume: 3530.8 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.2028
• Residual factor for significantly intense reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.2834
• Weighted residual factors for all reflections included in the refinement: 0.3483
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No