Information card for entry 7056486

Structure parameters

• Chemical name: r4
• Formula: C17 H19 N3 O3 Pd S
• Calculated formula: C17 H19 N3 O3 Pd S
• SMILES: [Pd]12(c3c(N=[N]2c2c(C(=O)O1)cccc2)ccc(N(C)C)c3)[S](=O)(C)C
• Title of publication: Novel Pd(II) CNO pincer complex of MR (methyl red): synthesis, crystal structure, interaction with human serum albumin (HSA) in vitro and molecular docking
• Authors of publication: karami, kazem; Hosseini-Kharat, Mahboubeh; Saeidifar, Maryam; Rizzoli, Corrado; Zahedi-Nasab, Reza; Sohrabijam, Zahra; Sharifi, Tayebeh
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 18
• Pages of publication: 9897 - 9907
• a: 8.3219 ± 0.0006 Å
• b: 11.248 ± 0.0009 Å
• c: 18.4098 ± 0.0014 Å
• α: 90°
• β: 98.7126 ± 0.0011°
• γ: 90°
• Cell volume: 1703.4 ± 0.2 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 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: 0.0307
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0794
• Goodness-of-fit parameter for all reflections included in the refinement: 1.067
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No