Information card for entry 7032220

Structure parameters

• Formula: C204 H206 N50 O18 Pd10
• Calculated formula: C204 H206 N50 O18 Pd10
• SMILES: c1cc(cc2c3cc(cc[n]3[Pd]3([n]4n5c(c(c4C)c4cc6cc(c7c(nn(c7C)[Pd]7([n]8ccc(cc8c8cc(cc[n]78)C)C)n7c(c(c(C)n7)c7cc8cc(c9c(C)n%10[n](c9C)[Pd]9(n%11[n](c(c(c%11C)c%11cc(cc(c%12c(nn(c%12C)[Pd]%12([n]%13c(cc(cc%13)C)c%13cc(cc[n]%12%13)C)n%12c(c(c(C)n%12)c%12cc(cc(c%13c(C)n3[n](c%13C)[Pd]35[n]5ccc(cc5c5cc(cc[n]35)C)C)c%12)c3c(C)n5[n](c3C)[Pd]3(n%12c(c6c(C)[n]%12[Pd]65[n]5c(cc(cc5)C)c5cc(cc[n]65)C)C)[n]5ccc(cc5c5cc(cc[n]35)C)C)C)C)c%11)c3c(C)n5[n](c3C)[Pd]3(n6c(c8c(C)[n]6[Pd]65[n]5c(cc(cc5)C)c5cc(cc[n]65)C)C)[n]5ccc(cc5c5cc(cc[n]35)C)C)C)[Pd]3%10[n]5ccc(cc5c5cc(cc[n]35)C)C)[n]3ccc(cc3c3cc(cc[n]93)C)C)c7)C)C)c4)C)[n]12)C)C.O=N(=O)[O-].O=N(=O)[O-].N(=O)(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].N(=O)(=O)[O-].N(=O)(=O)[O-].O=N(=O)[O-].O=N(=O)[O-].N(=O)(=O)[O-]
• 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: 18.617 ± 0.004 Å
• b: 19.665 ± 0.004 Å
• c: 24.241 ± 0.005 Å
• α: 74.7 ± 0.03°
• β: 68.97 ± 0.03°
• γ: 84.45 ± 0.03°
• Cell volume: 7990 ± 3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1295
• Residual factor for significantly intense reflections: 0.1114
• Weighted residual factors for significantly intense reflections: 0.296
• Weighted residual factors for all reflections included in the refinement: 0.3281
• Goodness-of-fit parameter for all reflections included in the refinement: 1.27
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No