Information card for entry 7041476

Structure parameters

• Formula: C41.5 H26.5 Cl4.5 I3
• Calculated formula: C40 H25 I3
• SMILES: Ic1ccc(C23C4C(c5c2cccc5)(c2ccccc2C4(c2ccccc32)c2ccc(I)cc2)c2ccc(I)cc2)cc1
• Title of publication: Poly-Lewis-acids based on bowl-shaped tribenzotriquinacene.
• Authors of publication: Tomaschautzky, Janek; Neumann, Beate; Stammler, Hans-Georg; Mitzel, Norbert W.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2017
• Journal volume: 46
• Journal issue: 4
• Pages of publication: 1112 - 1123
• a: 15.4391 ± 0.0002 Å
• b: 18.7068 ± 0.0003 Å
• c: 26.9918 ± 0.0005 Å
• α: 90°
• β: 102.994 ± 0.0016°
• γ: 90°
• Cell volume: 7596.1 ± 0.2 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 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 all reflections: 0.0587
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1417
• Weighted residual factors for all reflections included in the refinement: 0.1466
• Goodness-of-fit parameter for all reflections included in the refinement: 1.103
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No