Information card for entry 4327950

Structure parameters

• Formula: C41 H38 Ir N5
• Calculated formula: C41 H38 Ir N5
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[N](=C(N1C(C)C)n1c2c(cccc2)c2c1cccc2)C(C)C
• Title of publication: Bis-Cyclometalated Iridium(III) Complexes Bearing Ancillary Guanidinate Ligands. Synthesis, Structure, and Highly Efficient Electroluminescence
• Authors of publication: Virendra Kumar Rai; Masayoshi Nishiura; Masanori Takimoto; Shanshan Zhao; Yu Liu; Zhaomin Hou
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 822 - 835
• a: 12.064 ± 0.002 Å
• b: 12.613 ± 0.002 Å
• c: 13.605 ± 0.002 Å
• α: 101.863 ± 0.002°
• β: 103.87 ± 0.002°
• γ: 117.48 ± 0.002°
• Cell volume: 1658.6 ± 0.5 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: 0.0607
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1624
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No