Information card for entry 1529279

Structure parameters

• Formula: C10 H10 Br2 O4
• Calculated formula: C10 H10 Br2 O4
• Title of publication: Halogen Bond Effect for Single-Crystal-to-Single-Crystal Transformation: Topochemical Polymerization of Substituted Quinodimethane
• Authors of publication: Itoh, Takahito; Nomura, Shinji; Nakasho, Hirofumi; Uno, Takahiro; Kubo, Masataka; Tohnai, Norimitsu; Miyata, Mikiji
• Journal of publication: Macromolecules
• Year of publication: 2015
• Journal volume: 48
• Journal issue: 15
• Pages of publication: 5450
• a: 6.795 ± 0.002 Å
• b: 8.051 ± 0.002 Å
• c: 11.928 ± 0.003 Å
• α: 98.28 ± 0.02°
• β: 103.43 ± 0.02°
• γ: 106.3 ± 0.02°
• Cell volume: 593.7 ± 0.3 ų
• Cell temperature: 93.2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.1324
• Weighted residual factors for all reflections included in the refinement: 0.2992
• Goodness-of-fit parameter for all reflections included in the refinement: 1.322
• Diffraction radiation wavelength: 1.5419 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No