Information card for entry 4514396

Structure parameters

• Common name: jonhy10
• Formula: C34 H39 Ir N2 O7
• Calculated formula: C34 H39 Ir N2 O7
• SMILES: [Ir]12(OC(=O)Cc3ccccc3)(OC(=O)Cc3ccccc3)([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: 10.4412 ± 0.0012 Å
• b: 11.3139 ± 0.0013 Å
• c: 13.9001 ± 0.0017 Å
• α: 75.379 ± 0.002°
• β: 83.373 ± 0.002°
• γ: 84.494 ± 0.002°
• Cell volume: 1574.4 ± 0.3 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0881
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for significantly intense reflections: 0.0677
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No