Information card for entry 1558327

Structure parameters

• Formula: C38 H55 Ir N2 P2
• Calculated formula: C38 H55 Ir N2 P2
• SMILES: C12=[Ir]3(c4ccccc4)[P](c4c1c(cc(c4)N(C)C)C(c1cc(cc(c21)[P]3(C(C)C)C(C)C)N(C)C)(C)C)(C(C)C)C(C)C
• Title of publication: H/D Exchange Under Mild Conditions in Arenes and Unactivated Alkanes with C6D6 and D2O Using Rigid, Electron-rich Iridium PCP Pincer Complexes
• Authors of publication: Smith, Joel; Durrant, George; Ess, Daniel H.; Gelfand, Benjamin Sidney; Piers, Warren
• Journal of publication: Chemical Science
• Year of publication: 2020
• a: 10.1805 ± 0.0007 Å
• b: 22.3462 ± 0.0015 Å
• c: 31.76 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7225.3 ± 0.8 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0534
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.068
• Goodness-of-fit parameter for all reflections included in the refinement: 1.076
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No