Information card for entry 4512211

Structure parameters

• Formula: C16.5 H7 B Br9 Cl Cu N7 S
• Calculated formula: C16.5 H7 B Br9 Cl Cu N7 S
• SMILES: [Cu]12([n]3n([BH](n4[n]1c(Br)c(Br)c4Br)n1[n]2c(Br)c(Br)c1Br)c(Br)c(Br)c3Br)[n]1csc2c1cccc2.C(Cl)Cl
• Title of publication: Catalytic Copper-Mediated Ring Opening and Functionalization of Benzoxazoles
• Authors of publication: Corro, Macarena; Besora, Maria; Maya, Celia; Álvarez, Eleuterio; Urbano, Juan; Fructos, Manuel R.; Maseras, Feliu; Pérez, Pedro J.
• Journal of publication: ACS Catalysis
• Year of publication: 2014
• Journal volume: 4
• Journal issue: 11
• Pages of publication: 4215
• a: 11.1605 ± 0.0003 Å
• b: 13.8447 ± 0.0004 Å
• c: 19.6313 ± 0.0004 Å
• α: 83.707 ± 0.002°
• β: 80.497 ± 0.001°
• γ: 79.114 ± 0.002°
• Cell volume: 2928.2 ± 0.13 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.074
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0653
• Weighted residual factors for all reflections included in the refinement: 0.0731
• Goodness-of-fit parameter for all reflections included in the refinement: 1.009
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No