Information card for entry 7061096

Structure parameters

• Formula: C53 H68 Cl4 N6 O P2 Pd
• Calculated formula: C53 H68 Cl4 N6 O P2 Pd
• SMILES: [Pd]([P](c1c(NC(=[NH+]C(C)C)NC(C)C)cccc1)(c1ccccc1)c1ccccc1)([P](c1c(NC(=[NH+]C(C)C)NC(C)C)cccc1)(c1ccccc1)c1ccccc1)(Cl)Cl.[Cl-].[Cl-].O=C(C)C
• Title of publication: Coordination behaviour of a hybrid phosphinoguanidine ligand
• Authors of publication: Leitner, Zdeněk; Císařová, Ivana; Štěpnička, Petr
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 3
• Pages of publication: 1060 - 1071
• a: 21.5183 ± 0.0008 Å
• b: 14.4903 ± 0.0005 Å
• c: 19.5743 ± 0.0008 Å
• α: 90°
• β: 115.795 ± 0.001°
• γ: 90°
• Cell volume: 5495.2 ± 0.4 ų
• Cell temperature: 130 ± 2 K
• Ambient diffraction temperature: 130 ± 2 K
• Number of distinct elements: 7
• 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: 0.0382
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for significantly intense reflections: 0.062
• Weighted residual factors for all reflections included in the refinement: 0.0652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.052
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No