Information card for entry 4102758

Structure parameters

• Formula: C74 H60.43 B Cl0.15 F24 Ir N7.27 Na0.15
• Calculated formula: C74 H60.432 B Cl0.15 F24 Ir N7.26 Na0.15
• SMILES: C1(N(C=CN1c1c(cc(cc1C)C)C)c1c(C)cc(C)cc1C)=[Ir]([N]#N)([N]#N)=C1N(C=CN1c1c(C)cc(C)cc1C)c1c(cc(cc1C)C)C.[B-](c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)(c1cc(C(F)(F)F)cc(c1)C(F)(F)F)c1cc(C(F)(F)F)cc(C(F)(F)F)c1
• Title of publication: Dehydrogenation of Saturated CC and BN Bonds at Cationic N-Heterocyclic Carbene Stabilized M(III) Centers (M = Rh, Ir)
• Authors of publication: Christina Y. Tang; Amber L. Thompson; Simon Aldridge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 10578 - 10591
• a: 12.7677 ± 0.0001 Å
• b: 14.3005 ± 0.0001 Å
• c: 20.9203 ± 0.0002 Å
• α: 90°
• β: 95.1294 ± 0.0004°
• γ: 90°
• Cell volume: 3804.43 ± 0.05 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 8
• Space group number: 13
• Hermann-Mauguin space group symbol: P 1 2/n 1
• Hall space group symbol: -P 2yac
• Residual factor for all reflections: 0.0621
• Residual factor for significantly intense reflections: 0.0481
• Weighted residual factors for all reflections: 0.1165
• Weighted residual factors for significantly intense reflections: 0.1009
• Weighted residual factors for all reflections included in the refinement: 0.1165
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9531
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No