Information card for entry 1559893

Structure parameters

• Formula: C12 H14 Br2 O
• Calculated formula: C12 H14 Br2 O
• SMILES: Brc1ccc(C(=O)CCCCCBr)cc1
• Title of publication: Carbon supported hybrid catalysts for controlled product selectivity in the hydrosilylation of alkynes
• Authors of publication: Roemer, Max; Gonçales, Vinicius R.; Keaveney, Sinead T.; Pernik, Indrek; Lian, Jiaxin; Downes, James; Gooding, J. Justin; Messerle, Barbara A.
• Journal of publication: Catalysis Science & Technology
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 5
• Pages of publication: 1888 - 1898
• a: 15.797 ± 0.0011 Å
• b: 10.6695 ± 0.0007 Å
• c: 7.533 ± 0.0005 Å
• α: 90°
• β: 91.679 ± 0.003°
• γ: 90°
• Cell volume: 1269.11 ± 0.15 ų
• Cell temperature: 149.97 K
• Ambient diffraction temperature: 149.97 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: 0.0495
• Residual factor for significantly intense reflections: 0.0338
• Weighted residual factors for significantly intense reflections: 0.0772
• Weighted residual factors for all reflections included in the refinement: 0.0855
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No