Information card for entry 7033915

Structure parameters

• Chemical name: 1.PF6
• Formula: C31 H25 F6 Ir N5 P
• Calculated formula: C31 H25 F6 Ir N5 P
• SMILES: [Ir]123([n]4c(cccc4)c4c1cccc4)([n]1c(c4c2cccc4)cccc1)=C1N(C=CN1c1[n]3cccc1)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Iridium(iii) N-heterocyclic carbene complexes: an experimental and theoretical study of structural, spectroscopic, electrochemical and electrogenerated chemiluminescence properties.
• Authors of publication: Barbante, Gregory J.; Doeven, Egan H.; Francis, Paul S.; Stringer, Bradley D.; Hogan, Conor F.; Kheradmand, Peyman R.; Wilson, David J. D.; Barnard, Peter J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 18
• Pages of publication: 8564 - 8576
• a: 10.9927 ± 0.0003 Å
• b: 16.333 ± 0.0005 Å
• c: 31.7659 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5703.4 ± 0.3 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 6
• 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: 0.0673
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0618
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No