Information card for entry 7230162

Structure parameters

• Formula: C37 H35 Cl Ir N O3
• Calculated formula: C37 H35 Cl Ir N O3
• SMILES: [Ir]12345(Cl)(OC6(c7[n]1cccc7)c1c(cccc1)C(=C6C(=O)c1ccccc1)c1ccccc1)[c]1([c]2([c]3([c]4([c]51C)C)C)C)C.O
• 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: 8.2945 ± 0.0002 Å
• b: 24.479 ± 0.0007 Å
• c: 15.6644 ± 0.0004 Å
• α: 90°
• β: 101.702 ± 0.003°
• γ: 90°
• Cell volume: 3114.41 ± 0.15 ų
• Cell temperature: 151 ± 0.3 K
• Ambient diffraction temperature: 151 ± 0.3 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.042
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0667
• Weighted residual factors for all reflections included in the refinement: 0.0723
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No