Information card for entry 4101383

Structure parameters

• Formula: C73 H75 B F24 Ir N2 O5.5 S
• Calculated formula: C72.9999 H75 B F23.9997 Ir N2 O5.5 S
• SMILES: [Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)[C@H](c6ccccc6)[C@H]([NH2]1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O.CCOCC.CCOCC.CCOCC.[Ir]12345(N(S(=O)(=O)c6ccc(cc6)C)[C@@H](c6ccccc6)[C@@H]([NH2]1)c1ccccc1)[c]1([c]5([c]4([c]3([c]21C)C)C)C)C.c1(cc(cc(c1)C(F)(F)F)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.O.CCOCC.CCOCC
• Title of publication: Proton-induced lewis acidity of unsaturated iridium amides.
• Authors of publication: Heiden, Zachariah M; Rauchfuss, Thomas B
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2006
• Journal volume: 128
• Journal issue: 40
• Pages of publication: 13048 - 13049
• a: 21.585 ± 0.005 Å
• b: 25.611 ± 0.006 Å
• c: 15.358 ± 0.004 Å
• α: 90°
• β: 103.43 ± 0.004°
• γ: 90°
• Cell volume: 8258 ± 3 ų
• Cell temperature: 193 ± 2 K
• Ambient diffraction temperature: 193 ± 2 K
• Number of distinct elements: 8
• 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: 0.0907
• Residual factor for significantly intense reflections: 0.0499
• Weighted residual factors for significantly intense reflections: 0.1151
• Weighted residual factors for all reflections included in the refinement: 0.131
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No