Information card for entry 4028453

Structure parameters

• Formula: C60 H48 N8 O4 Pd2
• Calculated formula: C60 H48 N8 O4 Pd2
• SMILES: [Pd]123([Pd]4([n]5cnc6n(cnc6c5c5c4cc4ccccc4c5)Cc4ccccc4)([O]=C(O1)C)OC(=[O]3)C)[n]1cnc3n(cnc3c1c1c2cc2ccccc2c1)Cc1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Purinyl N1-Directed Aromatic C-H Oxidation in 6-Arylpurines and 6-Arylpurine Nucleosides
• Authors of publication: Raghu Ram Chamala; Damon Parrish; Padmanava Pradhan; Mahesh K. Lakshman
• Journal of publication: Journal of Organic Chemistry
• Year of publication: 2013
• Journal volume: 78
• Pages of publication: 7423 - 7435
• a: 11.5447 ± 0.0008 Å
• b: 21.013 ± 0.0014 Å
• c: 22.4743 ± 0.0015 Å
• α: 90°
• β: 101.771 ± 0.001°
• γ: 90°
• Cell volume: 5337.4 ± 0.6 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0998
• Residual factor for significantly intense reflections: 0.0645
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1925
• Goodness-of-fit parameter for all reflections included in the refinement: 1.039
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No