Information card for entry 7104484

Structure parameters

• Formula: C57 H66 Cl4 Ir2 N4
• Calculated formula: C57 H66 Cl4 Ir2 N4
• SMILES: [Ir]123(Cl)([n]4ccc(cc4c4[n]1c(cc(c4)C(C)(C)C)c1ccccc21)C(C)(C)C)([CH2]=[CH2]3)CC.ClCCl
• Title of publication: Experimental realization of catalytic CH4 hydroxylation predicted for an iridium NNC pincer complex, demonstrating thermal, protic, and oxidant stability.
• Authors of publication: Young, Kenneth J H; Oxgaard, Jonas; Ess, Daniel H; Meier, Steven K; Stewart, Timothy; Goddard, 3rd, William A; Periana, Roy A
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2009
• Journal volume: 34
• Journal issue: 22
• Pages of publication: 3270 - 3272
• a: 12.9695 ± 0.0011 Å
• b: 29.356 ± 0.003 Å
• c: 16.8671 ± 0.0015 Å
• α: 90°
• β: 104.947 ± 0.002°
• γ: 90°
• Cell volume: 6204.6 ± 0.9 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1051
• Residual factor for significantly intense reflections: 0.0688
• Weighted residual factors for significantly intense reflections: 0.1676
• Weighted residual factors for all reflections included in the refinement: 0.1805
• Goodness-of-fit parameter for all reflections included in the refinement: 1.122
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No