Information card for entry 1505132

Structure parameters

• Formula: C21 H14 Br2 F9 O4.5
• Calculated formula: C21 H13 Br2 F9 O4.5
• SMILES: C([C@@H](CC(C(C(C(F)(F)F)(F)F)(F)F)(F)F)OC(=O)c1ccc(cc1)Br)OC(=O)c1ccc(cc1)Br.O.O
• Title of publication: Regioregular Polymerization of Fluorine-Containing Epoxides
• Authors of publication: Sakakibara, Ken; Nakano, Koji; Nozaki, Kyoko
• Journal of publication: Macromolecules
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 17
• Pages of publication: 6136
• a: 29.61 ± 0.013 Å
• b: 29.61 ± 0.013 Å
• c: 5.579 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4891 ± 4 ų
• Cell temperature: 103.15 K
• Ambient diffraction temperature: 103 ± 2 K
• Number of distinct elements: 5
• Space group number: 79
• Hermann-Mauguin space group symbol: I 4
• Hall space group symbol: I 4
• Residual factor for all reflections: 0.0875
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.1364
• Weighted residual factors for all reflections included in the refinement: 0.1442
• Goodness-of-fit parameter for all reflections included in the refinement: 1.142
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No