Information card for entry 4114975

Structure parameters

• Formula: C10 H12 Br2 O4
• Calculated formula: C10 H12 Br2 O4
• Title of publication: Crystal Engineering for Topochemical Polymerization of Muconic Esters Using Halogen-Halogen and CH/π Interactions as Weak Intermolecular Interactions
• Authors of publication: Akikazu Matsumoto; Toshihiro Tanaka; Takashi Tsubouchi; Kohji Tashiro; Seishi Saragai; Shinsuke Nakamoto
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2002
• Journal volume: 124
• Pages of publication: 8891 - 8902
• a: 8.3045 ± 0.0009 Å
• b: 5.5002 ± 0.0007 Å
• c: 13.84 ± 0.002 Å
• α: 90°
• β: 95.622 ± 0.008°
• γ: 90°
• Cell volume: 629.12 ± 0.14 ų
• Cell temperature: 296.1 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 significantly intense reflections: 0.041
• Weighted residual factors for all reflections included in the refinement: 0.071
• Goodness-of-fit parameter for all reflections included in the refinement: 0.921
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No