Information card for entry 7041181

Structure parameters

• Formula: C37 H26 F4 Ir N3 O
• Calculated formula: C37 H26 F4 Ir N3 O
• SMILES: c12ccccc1C=[N]([C@@H](c1ccccc1)C)[Ir]13(c4c(c5cccc[n]15)c(cc(c4)F)F)(c1c(c4cccc[n]34)c(cc(c1)F)F)O2
• Title of publication: Iridium(iii) phosphorescent complexes with dual stereogenic centers: single crystal, electronic circular dichroism evidence and circularly polarized luminescence properties.
• Authors of publication: Li, Tian-Yi; Zheng, You-Xuan; Zhou, Yong-Hui
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2016
• Journal volume: 45
• Journal issue: 48
• Pages of publication: 19234 - 19237
• a: 9.8067 ± 0.0009 Å
• b: 12.3224 ± 0.0011 Å
• c: 27.064 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3270.5 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0379
• Residual factor for significantly intense reflections: 0.0328
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0812
• Goodness-of-fit parameter for all reflections included in the refinement: 1.041
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No