Information card for entry 7233123

Structure parameters

• Formula: C45 H40 Ir N5 S2
• Calculated formula: C45 H40 Ir N5 S2
• SMILES: [Ir]123([n]4c(sc5c4cccc5)c4c2cccc4)([n]2c(sc4c2cccc4)c2c3cccc2)[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: 9.311 ± 0.006 Å
• b: 16.719 ± 0.011 Å
• c: 24.391 ± 0.017 Å
• α: 90°
• β: 90.481 ± 0.012°
• γ: 90°
• Cell volume: 3797 ± 4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0795
• Residual factor for significantly intense reflections: 0.0422
• Weighted residual factors for significantly intense reflections: 0.0609
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 0.655
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No