Information card for entry 7230165

Structure parameters

• Formula: C38 H38 Ir N O2
• Calculated formula: C38 H38 Ir N O2
• SMILES: [Ir]123456([n]7c(Cc8c(C1=C(c1c3cc(OC)cc1)c1ccc(OC)cc1)cccc8)cccc7)[c]1([c]5([c]6([c]4([c]21C)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: 10.6814 ± 0.0005 Å
• b: 15.2053 ± 0.0007 Å
• c: 18.938 ± 0.0008 Å
• α: 90°
• β: 101.078 ± 0.004°
• γ: 90°
• Cell volume: 3018.5 ± 0.2 ų
• Cell temperature: 143.2 ± 0.3 K
• Ambient diffraction temperature: 143.2 ± 0.3 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: 0.0411
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0616
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No