Information card for entry 7114529

Structure parameters

• Formula: C54 H42 N12 Pd3
• Calculated formula: C54 H42 N12 Pd3
• SMILES: [Pd]123[n]4n(ccc4c4ccccc4)[Pd]4(n5[n](c(cc5)c5ccccc5)[Pd](n5[n]4c(cc5)c4ccccc4)([n]4n1ccc4c1ccccc1)n1[n]3c(cc1)c1ccccc1)[n]1n2ccc1c1ccccc1
• Title of publication: Stepwise, ring-closure synthesis and characterization of a homoleptic palladium(ii)-pyrazolato cyclic trimer
• Authors of publication: Baran, Peter; Marrero, Cruz M.; Pérez, Soribel; Raptis, Raphael G.
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 9
• Pages of publication: 1012
• a: 39.095 ± 0.009 Å
• b: 12.364 ± 0.004 Å
• c: 21.697 ± 0.006 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 10488 ± 5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.1849
• Residual factor for significantly intense reflections: 0.0526
• Weighted residual factors for significantly intense reflections: 0.0706
• Weighted residual factors for all reflections included in the refinement: 0.0923
• Goodness-of-fit parameter for all reflections included in the refinement: 0.82
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No