Information card for entry 4070258

Structure parameters

• Formula: C31 H40 Ag2 B2 Br6 Cl2 N12
• Calculated formula: C31 H40 Ag2 B2 Br6 Cl2 N12
• Title of publication: The Mechanism of the Catalytic Functionalization of Haloalkanes by Carbene Insertion: An Experimental and Theoretical Study
• Authors of publication: Urbano, Juan; Braga, Ataualpa A. C.; Maseras, Feliu; Álvarez, Eleuterio; Díaz-Requejo, M. Mar; Pérez, Pedro J.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 20
• Pages of publication: 5968
• a: 27.3119 ± 0.0019 Å
• b: 8.6703 ± 0.0006 Å
• c: 20.3158 ± 0.0013 Å
• α: 90°
• β: 110.064 ± 0.003°
• γ: 90°
• Cell volume: 4518.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0598
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0829
• Weighted residual factors for all reflections included in the refinement: 0.0945
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No