Information card for entry 4120357

Structure parameters

• Formula: C105 H102 B2 F30 Ir2 N4 O5
• Calculated formula: C90 H70 B2 F30 Ir2 N4
• SMILES: [Ir]1234567[Ir]89%10%11%12([c]%13(N%14C=1N(C=C%14[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)c1c(cccc1C(C)C)C(C)C)[c]8([cH]9[cH]%10[cH]%11[c]%12%13C(C)C)C(C)C)=C1N(C=C(N1c1c(cccc1C(C)C)C(C)C)[B](c1c(F)c(F)c(F)c(F)c1F)(c1c(F)c(F)c(F)c(F)c1F)c1c(F)c(F)c(F)c(F)c1F)[c]12[c]3([cH]4[cH]5[cH]6[c]71C(C)C)C(C)C
• Title of publication: Iridium(I) Complexes with Anionic N-Heterocyclic Carbene Ligands as Catalysts for the Hydrogenation of Alkenes in Nonpolar Media
• Authors of publication: Eugene L. Kolychev; Sabrina Kronig; Kai Brandhorst; Matthias Freytag; Peter G. Jones; Matthias Tamm
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 12448 - 12459
• a: 25.0605 ± 0.0014 Å
• b: 38.2428 ± 0.0012 Å
• c: 10.73 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10283.5 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.06
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.1226
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No