Information card for entry 7233121

Structure parameters

• Formula: C45 H40 Ir N5
• Calculated formula: C45 H40 Ir N5
• SMILES: [Ir]123([n]4c5c6c2cccc6ccc5ccc4)([n]2c4c5c3cccc5ccc4ccc2)[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: 10.378 ± 0.003 Å
• b: 10.421 ± 0.003 Å
• c: 17.146 ± 0.005 Å
• α: 85.018 ± 0.003°
• β: 81.768 ± 0.003°
• γ: 79.502 ± 0.004°
• Cell volume: 1801 ± 0.9 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0326
• Residual factor for significantly intense reflections: 0.0291
• Weighted residual factors for significantly intense reflections: 0.0686
• Weighted residual factors for all reflections included in the refinement: 0.0696
• Goodness-of-fit parameter for all reflections included in the refinement: 1.006
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No