Information card for entry 7006575

Structure parameters

• Formula: C27 H32 N2 O2 Pd S2
• Calculated formula: C27 H32 N2 O2 Pd S2
• SMILES: c12c(cc(cc1C=[N]1CCC[N]3[Pd]1(S2)Sc1c(cc(cc1C=3)C(C)(C)C)C=O)C(C)(C)C)C=O
• Title of publication: Controlled formation and topologies of thiophenolate-based macrocycles: rings, cylinders and bowls.
• Authors of publication: Christensen, Aase; Mayer, Christoph; Jensen, Frank; Bond, Andrew D.; McKenzie, Christine J.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2006
• Journal issue: 1
• Pages of publication: 108 - 120
• a: 36.323 ± 0.004 Å
• b: 8.3434 ± 0.0012 Å
• c: 8.5289 ± 0.0012 Å
• α: 90°
• β: 100.795 ± 0.003°
• γ: 90°
• Cell volume: 2539 ± 0.6 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1563
• Residual factor for significantly intense reflections: 0.0723
• Weighted residual factors for significantly intense reflections: 0.1524
• Weighted residual factors for all reflections included in the refinement: 0.2005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No