Information card for entry 7021752

Structure parameters

• Formula: C22 H26 Cu N4 O6 S2
• Calculated formula: C22 H26 Cu N4 O6 S2
• SMILES: c1cccc[n]1[Cu]([n]1ccccc1)(OS(=O)(=O)C)([n]1ccccc1)([n]1ccccc1)OS(=O)(=O)C
• Title of publication: Anion-dependent host-guest properties of porous assemblies of coordination complexes (PACs), [Cu(A)2(py)4] (A = PF6, BF4, CF3SO3, and CH3SO3; py = pyridine), based on Werner-type copper(ii) complexes in the solid state.
• Authors of publication: Noro, Shin-Ichiro; Fukuhara, Katsuo; Sugimoto, Kunihisa; Hijikata, Yuh; Kubo, Kazuya; Nakamura, Takayoshi
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 31
• Pages of publication: 11100 - 11110
• a: 10.5114 ± 0.0003 Å
• b: 16.0893 ± 0.0006 Å
• c: 15.1197 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2557.06 ± 0.14 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for significantly intense reflections: 0.0284
• Weighted residual factors for all reflections included in the refinement: 0.0799
• Goodness-of-fit parameter for all reflections included in the refinement: 1.109
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No