Information card for entry 7216892

Structure parameters

• Chemical name: 3,3'-[(2,2',4,4',6,6'-hexaiodo-1,1'-biphenyl)-3,3' diylbis(oxy)]bis(1,2-propanediol)
• Formula: C18 H16 I6 O6
• Calculated formula: C18 H10 I6 O6
• SMILES: Ic1c(OC[C@@H](O)CO)c(I)cc(I)c1c1c(I)c(OC[C@H](O)CO)c(I)cc1I
• 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: 21.361 ± 0.006 Å
• b: 29.226 ± 0.006 Å
• c: 8.776 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5479 ± 3 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 298 K
• Number of distinct elements: 4
• Space group number: 37
• Hermann-Mauguin space group symbol: C c c 2
• Hall space group symbol: C 2 -2c
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.068
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2101
• Goodness-of-fit parameter for all reflections included in the refinement: 1.062
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No