Information card for entry 4514397

Structure parameters

• Common name: jonhy09
• Chemical name: (Me2PheBox)Ir(O2CH=CMe2)(H2O)
• Formula: C28 H39 Ir N2 O7
• Calculated formula: C28 H39 Ir N2 O7
• SMILES: [Ir]12(OC(=O)C=C(C)C)(OC(=O)C=C(C)C)([OH2])[N]3=C(OCC3(C)C)c3c2c(c(cc3C)C)C2OCC([N]1=2)(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: 12.1132 ± 0.0012 Å
• b: 39.536 ± 0.004 Å
• c: 11.7754 ± 0.0011 Å
• α: 90°
• β: 94.196 ± 0.0015°
• γ: 90°
• Cell volume: 5624.2 ± 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1021
• Residual factor for significantly intense reflections: 0.0531
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1102
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No