Information card for entry 4022029

Structure parameters

• Formula: C44 H30 Cl6 O7
• Calculated formula: C44 H30 Cl6 O7
• SMILES: ClC(Cl)Cl.ClC(Cl)Cl.O1c2ccc(Oc3ccc(Oc4ccc(Oc5ccc(Oc6ccc(Oc7ccc(Oc8ccc1cc8)cc7)cc6)cc5)cc4)cc3)cc2
• Title of publication: Synthesis and Structure of Cyclic Oligo(p-phenylene oxide)s, - (C~6~H~4~O)~n~ - (n = 6-10)
• Authors of publication: Daisuke Takeuchi; Itaru Asano; Kohtaro Osakada
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2006
• Journal volume: 71
• Pages of publication: 8614 - 8617
• a: 14.61 ± 0.02 Å
• b: 10.187 ± 0.015 Å
• c: 26.99 ± 0.04 Å
• α: 90°
• β: 101.36 ± 0.03°
• γ: 90°
• Cell volume: 3938 ± 11 ų
• Cell temperature: 293.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for all reflections included in the refinement: 0.0507
• Goodness-of-fit parameter for all reflections included in the refinement: 0.907
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No