Information card for entry 4032683

Structure parameters

• Formula: C35 H22 Cl2 N4 O Pd
• Calculated formula: C35 H22 Cl2 N4 O Pd
• SMILES: [Pd]123[n]4c(n5c6c2c(Oc2c3c3n(c7c(c3cc2)cccc7)c2[n]1cccc2)ccc6c1c5cccc1)cccc4.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: 11.6518 ± 0.0012 Å
• b: 10.0242 ± 0.001 Å
• c: 24.692 ± 0.003 Å
• α: 90°
• β: 103.209 ± 0.002°
• γ: 90°
• Cell volume: 2807.7 ± 0.5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0481
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1034
• Weighted residual factors for all reflections included in the refinement: 0.1075
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No