Information card for entry 4333376

Structure parameters

• Formula: C34 H47 F6 N3 O2 Pd
• Calculated formula: C34 H47 F6 N3 O2 Pd
• SMILES: [Pd]1(N2C(=O)N(C=C(C2=[O]1)C)C)(c1c(F)cc(F)cc1F)c1c(F)cc(F)cc1F.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: A Novel Metal-Binding Mode of Thymine Nucleobases: N(3) and O(4) Chelation†
• Authors of publication: Ruiz, José; Villa, María Dolores; Rodríguez, Venancio; Cutillas, Natalia; Vicente, Consuelo; López, Gregorio; Bautista, Delia
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Journal issue: 14
• Pages of publication: 5448 - 5449
• a: 10.1862 ± 0.0005 Å
• b: 17.8341 ± 0.0009 Å
• c: 38.0036 ± 0.0019 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 6903.8 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0889
• Residual factor for significantly intense reflections: 0.0752
• Weighted residual factors for significantly intense reflections: 0.1871
• Weighted residual factors for all reflections included in the refinement: 0.1954
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No