Information card for entry 4121606

Structure parameters

• Formula: C26 H32 Ir N3 O4
• Calculated formula: C26 H32 Ir N3 O4
• SMILES: [Ir]12345(n6c(=O)cccc6c6n1c(=O)ccc6)([NH2]c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O.O
• Title of publication: Homogeneous perdehydrogenation and perhydrogenation of fused bicyclic N-heterocycles catalyzed by iridium complexes bearing a functional bipyridonate ligand.
• Authors of publication: Fujita, Ken-Ichi; Tanaka, Yui; Kobayashi, Masato; Yamaguchi, Ryohei
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 13
• Pages of publication: 4829 - 4832
• a: 9.0891 ± 0.0006 Å
• b: 9.5888 ± 0.0004 Å
• c: 15.541 ± 0.0007 Å
• α: 89.728 ± 0.0013°
• β: 77.932 ± 0.002°
• γ: 66.2153 ± 0.0018°
• Cell volume: 1207.22 ± 0.11 ų
• Cell temperature: 173.1 K
• Ambient diffraction temperature: 173.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for significantly intense reflections: 0.0253
• Weighted residual factors for all reflections included in the refinement: 0.0324
• Goodness-of-fit parameter for all reflections included in the refinement: 1.032
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No