Information card for entry 7230164

Structure parameters

• Formula: C36 H32 Ir N O
• Calculated formula: C36 H32 Ir N O
• SMILES: [Ir]123456([n]7c(cccc7)C(=O)c7c(cccc7)C1=C(c1ccccc1)c1c2cccc1)[c]1([c]6([c]5([c]4([c]31C)C)C)C)C
• Title of publication: Aromatic alkyne insertion into six-membered cyclometalated pyridine complexes of iridium: different insertion modes and structurally novel products
• Authors of publication: Chu, Xiaodan; Zhang, Shaowei; Wang, Zhuo; Li, Tongyu; Zhu, Bolin
• Journal of publication: RSC Advances
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 13
• Pages of publication: 7164
• a: 17.5282 ± 0.0005 Å
• b: 11.548 ± 0.0003 Å
• c: 13.785 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2790.3 ± 0.13 ų
• Cell temperature: 99.99 ± 0.1 K
• Ambient diffraction temperature: 99.99 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0276
• Residual factor for significantly intense reflections: 0.0233
• Weighted residual factors for significantly intense reflections: 0.0469
• Weighted residual factors for all reflections included in the refinement: 0.049
• Goodness-of-fit parameter for all reflections included in the refinement: 1.051
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No