Information card for entry 4508362

Structure parameters

• Formula: C18 H28 Cl2 F6 Ir N2 O2 P
• Calculated formula: C18 H28 Cl2 F6 Ir N2 O2 P
• SMILES: [Ir]12345(=C6N(C=CN6C)C)(OC(=[O]1)C)[c]1([c]3([c]4([c]5([c]21C)C)C)C)C.[P](F)(F)(F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Effect of Solvent and Ancillary Ligands on the Catalytic H/D Exchange Reactivity of Cp*IrIII(L) Complexes
• Authors of publication: Lehman, Matthew C.; Gary, J. Brannon; Boyle, Paul D.; Sanford, Melanie S.; Ison, Elon A.
• Journal of publication: ACS Catalysis
• Year of publication: 2013
• Journal volume: 3
• Journal issue: 10
• Pages of publication: 2304
• a: 12.129 ± 0.002 Å
• b: 11.4374 ± 0.0017 Å
• c: 17.545 ± 0.003 Å
• α: 90°
• β: 95.165 ± 0.007°
• γ: 90°
• Cell volume: 2424 ± 0.7 ų
• Cell temperature: 110 K
• Ambient diffraction temperature: 110 K
• Number of distinct elements: 8
• 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: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1642
• Weighted residual factors for all reflections included in the refinement: 0.1943
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No