Information card for entry 7033917

Structure parameters

• Chemical name: 4.PF6
• Formula: C41 H31 F6 Ir N5 P
• Calculated formula: C41 H31 F6 Ir N5 P
• 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: 12.1438 ± 0.00014 Å
• b: 15.66023 ± 0.00014 Å
• c: 19.33573 ± 0.00019 Å
• α: 90°
• β: 101.328 ± 0.0011°
• γ: 90°
• Cell volume: 3605.53 ± 0.06 ų
• Cell temperature: 173.2 K
• Ambient diffraction temperature: 173.2 K
• Number of distinct elements: 6
• 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: 0.0224
• Residual factor for significantly intense reflections: 0.0188
• Weighted residual factors for significantly intense reflections: 0.0422
• Weighted residual factors for all reflections included in the refinement: 0.0438
• Goodness-of-fit parameter for all reflections included in the refinement: 1.078
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No