Information card for entry 4327951

Structure parameters

• Formula: C63 H70 Ir N5
• Calculated formula: C63 H70 Ir N5
• SMILES: [Ir]123([n]4c(c5c2cccc5)cccc4)([n]2c(c4c3cccc4)cccc2)[N](=C(N1C(C)C)n1c2c(c3c1ccc(c3)C(C)(C)C)cc(cc2)C(C)(C)C)C(C)C.c1(ccccc1)C.c1(ccccc1)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: 11.112 ± 0.004 Å
• b: 15.742 ± 0.005 Å
• c: 16.584 ± 0.005 Å
• α: 112.386 ± 0.004°
• β: 96.055 ± 0.004°
• γ: 97.321 ± 0.004°
• Cell volume: 2622.7 ± 1.5 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: 0.0763
• Residual factor for significantly intense reflections: 0.0602
• Weighted residual factors for significantly intense reflections: 0.1378
• Weighted residual factors for all reflections included in the refinement: 0.1432
• Goodness-of-fit parameter for all reflections included in the refinement: 0.965
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No