Information card for entry 1506863

Structure parameters

• Formula: C20 H16 Br2 O4
• Calculated formula: C20 H16 Br2 O4
• SMILES: [CH](C(=O)OCc1ccc(cc1)Br)[C@H](C(=O)OCc1ccc(cc1)Br)/C=C/[C@H](C(=O)OCc1ccc(cc1)Br)[C@H](C(=O)OCc1ccc(cc1)Br)/C=C/[C@H](C(=O)OCc1ccc(cc1)Br)[CH]C(=O)OCc1ccc(cc1)Br
• Title of publication: Two-Step and Reversible Phase Transitions of Organic Polymer Crystals Produced by Topochemical Polymerization
• Authors of publication: Matsumoto, Akikazu; Nakazawa, Hideyuki
• Journal of publication: Macromolecules
• Year of publication: 2004
• Journal volume: 37
• Journal issue: 23
• Pages of publication: 8538
• a: 5.811 ± 0.002 Å
• b: 4.857 ± 0.001 Å
• c: 32.313 ± 0.009 Å
• α: 90°
• β: 90.49 ± 0.02°
• γ: 90°
• Cell volume: 912 ± 0.4 ų
• Cell temperature: 203.1 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.174
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No