Information card for entry 1514579

Structure parameters

• Formula: C54 H78 Cl Ir N2 O2
• Calculated formula: C54 H78 Cl Ir N2 O2
• SMILES: [Ir]12345(Cl)([N]6=C(N[C@@H]([C@H]6c6cc(cc(c6)C(C)(C)C)C(C)(C)C)c6cc(cc(c6)C(C)(C)C)C(C)(C)C)c6c1c1OCOc1cc6)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.CCCCCC
• Title of publication: Long-range metal‒ligand bifunctional catalysis: cyclometallated iridium catalysts for the mild and rapid dehydrogenation of formic acid
• Authors of publication: Barnard, Jonathan H.; Wang, Chao; Berry, Neil G.; Xiao, Jianliang
• Journal of publication: Chemical Science
• Year of publication: 2013
• Journal volume: 4
• Journal issue: 3
• Pages of publication: 1234
• a: 25.5236 ± 0.0014 Å
• b: 13.7422 ± 0.0008 Å
• c: 14.3634 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5038 ± 0.5 ų
• Cell temperature: 100.15 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 18
• Hermann-Mauguin space group symbol: P 21 21 2
• Hall space group symbol: P 2 2ab
• Residual factor for all reflections: 0.0429
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.0838
• Weighted residual factors for all reflections included in the refinement: 0.086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No