Information card for entry 7216891

Structure parameters

• Chemical name: 3,3',5,5'-tetraethoxy-2,2',4,4',6,6'-hexaiodo-1,1'-biphenyl
• Formula: C20 H20 I6 O4
• Calculated formula: C20 H20 I6 O4
• SMILES: Ic1c(OCC)c(I)c(OCC)c(I)c1c1c(I)c(OCC)c(I)c(OCC)c1I
• Title of publication: Syntheses and X-ray crystal structures of derivatives of 2,2′,4,4′,6,6′-hexaiodobiphenyl
• Authors of publication: Anelli, Pier Lucio; Brocchetta, Marino; Maffezzoni, (the late) Costantino; Paoli, Paola; Rossi, Patrizia; Uggeri, Fulvio; Visigalli, Massimo
• Journal of publication: Journal of the Chemical Society, Perkin Transactions 1
• Year of publication: 2001
• Journal issue: 10
• Pages of publication: 1175
• a: 33.1 ± 0.03 Å
• b: 9.3 ± 0.02 Å
• c: 24.23 ± 0.01 Å
• α: 90°
• β: 124.92 ± 0.07°
• γ: 90°
• Cell volume: 6116 ± 15 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1311
• Residual factor for significantly intense reflections: 0.0974
• Weighted residual factors for significantly intense reflections: 0.2147
• Weighted residual factors for all reflections included in the refinement: 0.2391
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No