Information card for entry 4070259

Structure parameters

• Formula: C78 H92 Ag3 B2 N13 O5
• Calculated formula: C78 H92 Ag3 B2 N13 O5
• SMILES: [Ag]1[n]2n(ccc2c2c(cc(cc2C)C)C)[BH]2n3[n]([Ag][n]4n(ccc4c4c(cc(cc4C)C)C)[BH](n4[n]1c(cc4)c1c(cc(cc1C)C)C)n1[n]([Ag][n]4n2ccc4c2c(cc(cc2C)C)C)c(cc1)c1c(cc(cc1C)C)C)c(cc3)c1c(cc(cc1C)C)C.O=N(=O)[O-].O=C(C)C.O=C(C)C
• 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: 16.487 ± 0.011 Å
• b: 25.785 ± 0.015 Å
• c: 21.601 ± 0.015 Å
• α: 90°
• β: 109.686 ± 0.018°
• γ: 90°
• Cell volume: 8646 ± 10 ų
• Cell temperature: 223 ± 2 K
• Ambient diffraction temperature: 223 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for significantly intense reflections: 0.1432
• Weighted residual factors for all reflections included in the refinement: 0.1605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.004
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No