Information card for entry 4070257

Structure parameters

• Formula: C26 H18 Ag2 B2 Br18 N12 O2
• Calculated formula: C26 H18 Ag2 B2 Br18 N12 O2
• SMILES: c1(c(c(n2[n]1[Ag]1[n]3c(c(c(n3[BH]3n4c(c(c([n]4[Ag]([n]4c(c(c(n34)Br)Br)Br)[n]3c(c(c(n3[BH]2n2c(c(c(Br)[n]12)Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)Br)Br.O1CCCC1.O1CCCC1
• 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: 10.3458 ± 0.0013 Å
• b: 11.3539 ± 0.0015 Å
• c: 11.7476 ± 0.0014 Å
• α: 86.385 ± 0.005°
• β: 76.126 ± 0.004°
• γ: 71.738 ± 0.004°
• Cell volume: 1272.1 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0963
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.1045
• Weighted residual factors for all reflections included in the refinement: 0.1276
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No