Information card for entry 4120780

Structure parameters

• Formula: C12 H16 Br2 O4
• Calculated formula: C12 H16 Br2 O4
• SMILES: Br[C@]1(C(=O)OC)[C@@H]2CCCC[C@@H]2[C@@]1(Br)C(=O)OC
• Title of publication: Stress-Responsive Polymers Containing Cyclobutane Core Mechanophores: Reactivity and Mechanistic Insights
• Authors of publication: Zachary S. Kean; Zhenbin Niu; Gihan B. Hewage; Arnold L. Rheingold; Stephen L. Craig
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 13598 - 13604
• a: 8.4288 ± 0.0002 Å
• b: 13.7579 ± 0.0004 Å
• c: 12.3099 ± 0.0003 Å
• α: 90°
• β: 106.94 ± 0.001°
• γ: 90°
• Cell volume: 1365.55 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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 all reflections: 0.045
• Residual factor for significantly intense reflections: 0.0409
• Weighted residual factors for significantly intense reflections: 0.0988
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No