Information card for entry 1517962

Structure parameters

• Formula: C44 H34 N6 O6 Pd2
• Calculated formula: C44 H34 N6 O6 Pd2
• SMILES: [Pd]12([O]=C(C)O[Pd]3([O]=C(O1)C)[N]1=C(N(Nc4ccccc4)C(=O)c4c1cccc4)c1c3cccc1)[N]1=C(N(Nc3ccccc3)C(=O)c3c1cccc3)c1c2cccc1
• Title of publication: Pd-Catalyzed Intramolecular Aerobic Oxidative C-H Amination of 2-Aryl-3-(arylamino)quinazolinones: Synthesis of Fluorescent Indazolo[3,2-b]quinazolinones.
• Authors of publication: Yang, Weiguang; Chen, Jiuxi; Huang, Xiaobo; Ding, Jinchang; Liu, Miaochang; Wu, Huayue
• Journal of publication: Organic letters
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 20
• Pages of publication: 5418 - 5421
• a: 15.4148 ± 0.0017 Å
• b: 18.67 ± 0.002 Å
• c: 15.0377 ± 0.0017 Å
• α: 90°
• β: 120.833 ± 0.002°
• γ: 90°
• Cell volume: 3716.1 ± 0.7 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0276
• Weighted residual factors for significantly intense reflections: 0.074
• Weighted residual factors for all reflections included in the refinement: 0.0767
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No