Information card for entry 1558326

Structure parameters

• Formula: C32 H55 Ir N2 P2
• Calculated formula: C32 H55 Ir N2 P2
• SMILES: [IrH4]12[P](c3c4C2c2c(C(c4cc(N(C)C)c3)(C)C)cc(N(C)C)cc2[P]1(C(C)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: 10.1782 ± 0.0006 Å
• b: 10.3488 ± 0.0005 Å
• c: 16.3633 ± 0.0011 Å
• α: 82.027 ± 0.003°
• β: 74.303 ± 0.004°
• γ: 82.556 ± 0.003°
• Cell volume: 1635.59 ± 0.17 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273.15 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: 0.0671
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 0.988
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No