Information card for entry 4034657

Structure parameters

• Formula: C45 H30 F2 N6 O2 Pd
• Calculated formula: C45 H30 F2 N6 O2 Pd
• SMILES: [Pd]12(N(c3c(C)c(ccc3)c3c(c(F)ccc3)C#N)C(=O)c3[n]1c(ccc3)C(=O)N2c1c(c(c2c(C#N)c(F)ccc2)ccc1)C)[n]1c2c(ccc1C)cccc2
• Title of publication: Palladium-Catalyzed Template Directed C-5 Selective Olefination of Thiazoles.
• Authors of publication: Achar, Tapas Kumar; Biswas, Jyoti Prasad; Porey, Sandip; Pal, Tapas; Ramakrishna, Kankanala; Maiti, Siddhartha; Maiti, Debabrata
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2019
• Journal volume: 84
• Journal issue: 12
• Pages of publication: 8315 - 8321
• a: 20.8007 ± 0.0015 Å
• b: 14.1869 ± 0.0011 Å
• c: 15.5305 ± 0.0014 Å
• α: 90°
• β: 92.242 ± 0.008°
• γ: 90°
• Cell volume: 4579.5 ± 0.6 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.0957
• Residual factor for significantly intense reflections: 0.065
• Weighted residual factors for significantly intense reflections: 0.1926
• Weighted residual factors for all reflections included in the refinement: 0.2454
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No