Information card for entry 7104483

Structure parameters

• Formula: C33 H30 F3 Ir N2 O2
• Calculated formula: C33 H30 F3 Ir N2 O2
• 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: 19.9643 ± 0.0016 Å
• b: 13.8063 ± 0.0011 Å
• c: 21.8966 ± 0.0018 Å
• α: 90°
• β: 91.191 ± 0.001°
• γ: 90°
• Cell volume: 6034.1 ± 0.8 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0806
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.107
• Weighted residual factors for all reflections included in the refinement: 0.1167
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No