Information card for entry 7032219

Structure parameters

• Common name: yusy1
• Formula: C91 H66 N24 Pd6
• Calculated formula: C90 H66 N24 Pd6
• SMILES: c1cccc2c3cccc[n]3[Pd]3([n]12)n1ccc2c4cc5c6ccn7[n]6[Pd]6([n]8c(c9cc(c%10cc[n]3n%10[Pd]3([n]12)[n]1c(c2cccc[n]32)cccc1)cc(c9)c1ccn2[n]1[Pd]1([n]3c(c(c4)c5)ccn3[Pd]42[n]2c(c3cccc[n]43)cccc2)[n]2c(c3cccc[n]13)cccc2)ccn8[Pd]17[n]2c(c3cccc[n]13)cccc2)[n]1c(c2cccc[n]62)cccc1
• Title of publication: Self-assembly of tri-pyrazolate linked cages with di-palladium coordination motifs.
• Authors of publication: Jiang, Xuan-Feng; Deng, Wei; Jin, Rui; Qin, Lin; Yu, Shu-Yan
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 42
• Pages of publication: 16015 - 16024
• a: 12.419 ± 0.003 Å
• b: 16.935 ± 0.003 Å
• c: 28.984 ± 0.006 Å
• α: 93.21 ± 0.03°
• β: 98.64 ± 0.03°
• γ: 108.5 ± 0.03°
• Cell volume: 5680 ± 2 ų
• Cell temperature: 393 ± 2 K
• Ambient diffraction temperature: 393 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0974
• Residual factor for significantly intense reflections: 0.0545
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1356
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No