Information card for entry 1545240

Structure parameters

• Formula: C48 H32 N8 O9.5 Pd2
• Calculated formula: C44.15 H28.15 N8 O9.5 Pd2
• SMILES: [Pd]123([Pd]4([O]=C(O1)C)(OC(=[O]2)C)[n]1nn(c(c1c1c4cccc1)c1ccccc1)c1ccc(C#N)cc1)[n]1nn(c(c1c1c3cccc1)c1ccccc1)c1ccc(C#N)cc1.CC(=O)OCC
• Title of publication: Selective C(sp(2))-H Halogenation of "Click" 4-Aryl-1,2,3-triazoles.
• Authors of publication: Goitia, Asier; Gómez-Bengoa, Enrique; Correa, Arkaitz
• Journal of publication: Organic letters
• Year of publication: 2017
• Journal volume: 19
• Journal issue: 4
• Pages of publication: 962 - 965
• a: 15.39008 ± 0.00013 Å
• b: 16.17413 ± 0.0001 Å
• c: 18.85694 ± 0.00014 Å
• α: 90°
• β: 104.129 ± 0.0008°
• γ: 90°
• Cell volume: 4551.9 ± 0.06 ų
• Cell temperature: 150 ± 0.1 K
• Ambient diffraction temperature: 150 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0602
• Residual factor for significantly intense reflections: 0.0567
• Weighted residual factors for significantly intense reflections: 0.1568
• Weighted residual factors for all reflections included in the refinement: 0.1608
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No