Information card for entry 4032710

Structure parameters

• Formula: C35 H22 Cl2 N4 O Pt
• Calculated formula: C35 H22 Cl2 N4 O Pt
• SMILES: [Pt]123c4c(Oc5ccc6c7c(n(c8[n]1cccc8)c6c35)cccc7)ccc1c4n(c3c1cccc3)c1[n]2cccc1.ClCCl
• Title of publication: CuCl-Catalyzed Hydroxylation of N-Heteroarylcarbazole Bromide: Approach for the Preparation of N-Heteroarylcarbazolyl Phenols and Its Application in the Synthesis of Phosphorescent Emitters.
• Authors of publication: Li, Guijie; Zhao, Xiangdong; Fang, Kun; Li, Jian; She, Yuanbin
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 16
• Pages of publication: 8634 - 8644
• a: 13.8556 ± 0.0015 Å
• b: 10.2243 ± 0.0011 Å
• c: 21.102 ± 0.002 Å
• α: 90°
• β: 97 ± 0.002°
• γ: 90°
• Cell volume: 2967.1 ± 0.5 ų
• Cell temperature: 190 K
• Ambient diffraction temperature: 190 K
• Number of distinct elements: 6
• 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: 0.0904
• Residual factor for significantly intense reflections: 0.0444
• Weighted residual factors for significantly intense reflections: 0.0843
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No