Information card for entry 4512210

Structure parameters

• Formula: C46 H51 B Cl6 Cu N7 O
• Calculated formula: C46 H51 B Cl6 Cu N7 O
• 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: 11.8005 ± 0.0006 Å
• b: 12.088 ± 0.0006 Å
• c: 18.1433 ± 0.001 Å
• α: 101.21 ± 0.002°
• β: 93.076 ± 0.002°
• γ: 105.213 ± 0.002°
• Cell volume: 2434.7 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0634
• Residual factor for significantly intense reflections: 0.0498
• Weighted residual factors for significantly intense reflections: 0.1445
• Weighted residual factors for all reflections included in the refinement: 0.1553
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No