Information card for entry 4029731

Structure parameters

• Formula: C64 H100 Ag2 F6 Ir2 N2 O8 P4 S2
• Calculated formula: C64 H100 Ag2 F6 Ir2 N2 O8 P4 S2
• SMILES: c12c(cc(cc2)C)[P](C(C)C)(C(C)C)[Ir]23(N1c1ccc(cc1[P]2(C(C)C)C(C)C)C)[Ag]1([O]=S(O[Ag]2([O]=S(O1)(=O)C(F)(F)F)[C@H](OC(C)(C)C)[Ir]142N(c2ccc(cc2[P]1(C(C)C)C(C)C)C)c1ccc(cc1[P]4(C(C)C)C(C)C)C)(=O)C(F)(F)F)[C@H]3OC(C)(C)C
• Title of publication: Metal-ligand multiple bonds as frustrated Lewis pairs for C-H functionalization.
• Authors of publication: Whited, Matthew T.
• Journal of publication: Beilstein journal of organic chemistry
• Year of publication: 2012
• Journal volume: 8
• Pages of publication: 1554 - 1563
• a: 13.8087 ± 0.0013 Å
• b: 18.1428 ± 0.0014 Å
• c: 15.5037 ± 0.0013 Å
• α: 90°
• β: 103.271 ± 0.003°
• γ: 90°
• Cell volume: 3780.4 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0655
• Residual factor for significantly intense reflections: 0.0324
• Weighted residual factors for significantly intense reflections: 0.0457
• Weighted residual factors for all reflections included in the refinement: 0.0478
• Goodness-of-fit parameter for all reflections included in the refinement: 1.977
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No