Information card for entry 7216890

Structure parameters

• Chemical name: 2,2'4,4'6,6'-hexaiodo-1,1'-biphenyl-3,3',5,5'-tetrol
• Formula: C21 H22 I6 O7
• Calculated formula: C21 H4 I6 O7
• SMILES: Ic1c(O)c(I)c(O)c(I)c1c1c(I)c(O)c(I)c(O)c1I.C(=O)(C)C.C(C)(=O)C.C(=O)(C)C
• 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: 13.818 ± 0.003 Å
• b: 16.4 ± 0.006 Å
• c: 14.252 ± 0.003 Å
• α: 90°
• β: 106.1 ± 0.02°
• γ: 90°
• Cell volume: 3103 ± 1.5 ų
• Cell temperature: 298 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.0691
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1202
• Weighted residual factors for all reflections included in the refinement: 0.1325
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No