Information card for entry 4516900

Structure parameters

• Formula: C42 H54 F6 N6 O4 Pd
• Calculated formula: C42 H54 F6 N6 O4 Pd
• SMILES: [Pd](OC(=O)C(F)(F)F)(OC(=O)C(F)(F)F)(=C1N(N=CN1Cc1ccccc1)[C@@H]1[C@@H](CC[C@H](C1)C)C(C)C)=C1N(N=CN1Cc1ccccc1)[C@H]1C[C@@H](CC[C@H]1C(C)C)C
• Title of publication: Potent Anticancer Activity with High Selectivity of a Chiral Palladium N-Heterocyclic Carbene Complex.
• Authors of publication: Kumar, Anuj; Naaz, Afsana; Prakasham, A. P.; Gangwar, Manoj Kumar; Butcher, Raymond J.; Panda, Dulal; Ghosh, Prasenjit
• Journal of publication: ACS omega
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 8
• Pages of publication: 4632 - 4646
• a: 9.702 ± 0.003 Å
• b: 20.111 ± 0.006 Å
• c: 11.874 ± 0.004 Å
• α: 90°
• β: 109.578 ± 0.003°
• γ: 90°
• Cell volume: 2182.9 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.15 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0902
• Residual factor for significantly intense reflections: 0.0571
• Weighted residual factors for significantly intense reflections: 0.0925
• Weighted residual factors for all reflections included in the refinement: 0.1186
• Goodness-of-fit parameter for all reflections included in the refinement: 0.857
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No