Information card for entry 7031271

Structure parameters

• Formula: C68 H100 N6 O4 Pd
• Calculated formula: C68 H100 N6 O4 Pd
• SMILES: c1(cc2c3cccc[n]3[Pd]3(n2n1)n1c(cc(n1)c1cc(OCCCCCCCCCC)cc(OCCCCCCCCCC)c1)c1cccc[n]31)c1cc(OCCCCCCCCCC)cc(OCCCCCCCCCC)c1
• Title of publication: Polycatenar pyrazole and pyrazolate ligands as building blocks of new columnar Pd(ii) metallomesogens.
• Authors of publication: Cuerva, Cristián; Campo, José A; Ovejero, Paloma; Torres, María R; Cano, Mercedes
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 23
• Pages of publication: 8849 - 8860
• a: 6.785 ± 0.002 Å
• b: 14.665 ± 0.005 Å
• c: 18.048 ± 0.005 Å
• α: 67.868 ± 0.006°
• β: 83.627 ± 0.007°
• γ: 82.8 ± 0.007°
• Cell volume: 1646.4 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 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: 0.2632
• Residual factor for significantly intense reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.1116
• Weighted residual factors for all reflections included in the refinement: 0.1394
• Goodness-of-fit parameter for all reflections included in the refinement: 0.851
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No