Information card for entry 4114410

Structure parameters

• Formula: C21 H30 Ir N O4
• Calculated formula: C21 H30 Ir N O4
• SMILES: C1(=CC(=[O][Ir]2(C3CCCCC3)(O1)([n]1ccccc1)[O]=C(C=C(O2)C)C)C)C
• Title of publication: Alkane C-H Activation and Catalysis by an O-Donor Ligated Iridium Complex
• Authors of publication: Antek G. Wong-Foy; Gaurav Bhalla; Xiang Yang Liu; Roy A. Periana
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 14292 - 14293
• a: 16.0199 ± 0.0018 Å
• b: 11.1848 ± 0.0013 Å
• c: 12.1863 ± 0.0014 Å
• α: 90°
• β: 102.917 ± 0.002°
• γ: 90°
• Cell volume: 2128.3 ± 0.4 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 12
• Hermann-Mauguin space group symbol: C 1 2/m 1
• Hall space group symbol: -C 2y
• Residual factor for all reflections: 0.0471
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0719
• Weighted residual factors for all reflections included in the refinement: 0.074
• Goodness-of-fit parameter for all reflections included in the refinement: 1.244
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No