Information card for entry 7104485

Structure parameters

• Formula: C31 H31 F6 Ir N2 O5
• Calculated formula: C31 H31 F6 Ir N2 O5
• SMILES: [Ir]123([n]4ccc(cc4c4[n]1c(cc(c4)C(C)(C)C)c1c3cccc1)C(C)(C)C)(OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)[CH2]=[CH2]2.OC
• 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: 11.8262 ± 0.0009 Å
• b: 12.8751 ± 0.001 Å
• c: 13.0574 ± 0.001 Å
• α: 60.84 ± 0.001°
• β: 70.91 ± 0.001°
• γ: 67.388 ± 0.001°
• Cell volume: 1578.5 ± 0.2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0631
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1312
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.045
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No