Information card for entry 4069122

Structure parameters

• Formula: C62 H68 Cl4 Ir2 N4 O4
• Calculated formula: C62 H68 Cl4 Ir2 N4 O4
• SMILES: c12cc(cc3[n]1[Ir]1(c4ccccc24)([n]2c3cc(cc2)C(C)(C)C)(O[Ir]23(c4ccccc4c4cc(cc([n]34)c3[n]2ccc(c3)C(C)(C)C)C(C)(C)C)(O1)c1ccccc1)c1ccccc1)C(C)(C)C.O.C(Cl)Cl.O.C(Cl)Cl
• Title of publication: Heterolytic Benzene C−H Activation by a Cyclometalated Iridium(III) Dihydroxo Pyridyl Complex: Synthesis, Hydrogen−Deuterium Exchange, and Density Functional Study
• Authors of publication: Meier, Steven K.; Young, Kenneth J. H.; Ess, Daniel H.; Tenn, William J.; Oxgaard, Jonas; Goddard, William A.; Periana, Roy A.
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 18
• Pages of publication: 5293
• a: 10.009 ± 0.002 Å
• b: 12.096 ± 0.003 Å
• c: 12.5 ± 0.003 Å
• α: 88.518 ± 0.003°
• β: 88.768 ± 0.004°
• γ: 81.758 ± 0.004°
• Cell volume: 1497 ± 0.6 ų
• Cell temperature: 138 ± 2 K
• Ambient diffraction temperature: 138 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0569
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1534
• Weighted residual factors for all reflections included in the refinement: 0.1562
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No