Information card for entry 4327954

Structure parameters

• Common name: Ir(ppy)2(indgua)
• Formula: C38.5 H39 Ir N5 O0.5
• Calculated formula: C38.5 H39 Ir N5 O0.5
• SMILES: c12c(c3cccc[n]3[Ir]341([n]1c(c5c4cccc5)cccc1)[N](=C(N3C(C)C)n1ccc3c1cccc3)C(C)C)cccc2.O=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: 22.451 ± 0.006 Å
• b: 12.203 ± 0.003 Å
• c: 26.487 ± 0.006 Å
• α: 90°
• β: 114.071 ± 0.006°
• γ: 90°
• Cell volume: 6626 ± 3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.082
• Residual factor for significantly intense reflections: 0.0552
• Weighted residual factors for significantly intense reflections: 0.0966
• Weighted residual factors for all reflections included in the refinement: 0.1045
• Goodness-of-fit parameter for all reflections included in the refinement: 1.071
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No