Information card for entry 7233120

Structure parameters

• Formula: C41 H36 F4 Ir N5
• Calculated formula: C41 H36 F4 Ir N5
• SMILES: [Ir]123([n]4c(c5c2cc(F)cc5F)cccc4)([n]2c(c4c3cc(F)cc4F)cccc2)[N](=C(N1C(C)C)N(c1ccccc1)c1ccccc1)C(C)C
• Title of publication: Guanidinate ligated iridium(III) complexes with various cyclometalated ligands: synthesis, structure, and highly efficient electrophosphorescent properties with a wide range of emission colours
• Authors of publication: Virendra Kumar Rai; Masayoshi Nishiura; Masanori Takimoto; Zhaomin Hou
• Journal of publication: Journal of Materials Chemistry C
• Year of publication: 2013
• Journal volume: 1
• Pages of publication: 677 - 689
• a: 9.524 ± 0.002 Å
• b: 13.963 ± 0.003 Å
• c: 14.858 ± 0.003 Å
• α: 73.185 ± 0.003°
• β: 74.497 ± 0.003°
• γ: 73.671 ± 0.003°
• Cell volume: 1777.5 ± 0.6 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 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: 0.0622
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.1126
• Weighted residual factors for all reflections included in the refinement: 0.1162
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No