Information card for entry 1556591

Structure parameters

• Formula: C54 H84 Cl2 F18 Ir2 K N6 O2 P3
• Calculated formula: C54 H80 Cl2 F18 Ir2 K N6 O2 P3
• SMILES: C12NC(C(C)(C)C)=CN1Cc1cccc[n]1[Ir]1345=2([c]2([c]1([c]3(C)[c]5([c]42C)C)C)C)Cl.[F]1[K]2345([F][P]1(F)(F)([F]2)F)([F][P]([F]3)(F)(F)(F)F)([F][P](F)([F]4)(F)([F]5)F)[O]1CCCC1.C[c]12[c]3([c]4(C)[c]5([c]1(C)[Ir]12345(=C2NC(=CN2Cc2[n]1cccc2)C(C)(C)C)Cl)C)C.C1CCCO1
• Title of publication: Cationic Protic Imidazolylidene NHC Complexes of Cp*IrCl+ and Cp*RhCl+ with a Pyridyl Tether Formed at Ambient Temperature
• Authors of publication: Grotjahn, D.B.; Martin, J.K.; Tom, T.N.; Rheingold, A.L.
• Journal of publication: Inorganics
• Year of publication: 2018
• Journal volume: 6
• Pages of publication: 27
• a: 22.6979 ± 0.0012 Å
• b: 20.6402 ± 0.001 Å
• c: 28.5118 ± 0.0013 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 13357.5 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 9
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0486
• Residual factor for significantly intense reflections: 0.0356
• Weighted residual factors for significantly intense reflections: 0.0835
• Weighted residual factors for all reflections included in the refinement: 0.0918
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No