Information card for entry 4514394

Structure parameters

• Common name: jonhy07
• Chemical name: M(e2PheBox)Ir(O2CEt)2
• Formula: C24 H33 Ir N2 O6
• Calculated formula: C24 H33 Ir N2 O6
• SMILES: [Ir]1234(OC(=[O]1)CC)(OC(=[O]2)CC)[N]1=C(OCC1(C)C)c1c4c(c(cc1C)C)C1OCC([N]3=1)(C)C
• Title of publication: Effect of Carboxylate Ligands on Alkane Dehydrogenation with (dmPhebox)Ir Complexes
• Authors of publication: Yuan, Hongmei; Brennessel, William W.; Jones, William D.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 3
• Pages of publication: 2326
• a: 14.1793 ± 0.0011 Å
• b: 34.531 ± 0.003 Å
• c: 16.0684 ± 0.0012 Å
• α: 90°
• β: 113.726 ± 0.001°
• γ: 90°
• Cell volume: 7202.5 ± 1 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 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: 0.0831
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0828
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No