Information card for entry 4032101

Structure parameters

• Formula: C37 H35 N2 O2 P Pd
• Calculated formula: C37 H35 N2 O2 P Pd
• SMILES: [Pd]12(Oc3c(C=[N]2N=C(O1)c1ccccc1)ccc(c3)C(CC)CC)[P](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Conversion of Arylboronic Acids to Tetrazoles Catalyzed by ONO Pincer-Type Palladium Complex.
• Authors of publication: Vignesh, Arumugam; Bhuvanesh, Nattamai S. P.; Dharmaraj, Nallasamy
• Journal of publication: The Journal of organic chemistry
• Year of publication: 2017
• Journal volume: 82
• Journal issue: 2
• Pages of publication: 887 - 892
• a: 8.702 ± 0.003 Å
• b: 19.376 ± 0.006 Å
• c: 18.853 ± 0.006 Å
• α: 90°
• β: 97.275 ± 0.004°
• γ: 90°
• Cell volume: 3153.2 ± 1.8 ų
• Cell temperature: 110.15 K
• Ambient diffraction temperature: 110.15 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: 0.0983
• Residual factor for significantly intense reflections: 0.0584
• Weighted residual factors for significantly intense reflections: 0.0982
• Weighted residual factors for all reflections included in the refinement: 0.1133
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No