Information card for entry 7228913

Structure parameters

• Formula: C26 H52 Cu2 N4 O25 S
• Calculated formula: C26 H52 Cu2 N4 O25 S
• SMILES: c12ccccc1[n+]1cn2CCC(=O)O[Cu](OC(=O)CC1)([OH2])([OH2])[OH2].c12ccccc1[n+]1cn2CCC(=O)O[Cu](OC(=O)CC1)([OH2])([OH2])[OH2].O.O.O.O.O.O.O.O=S(=O)([O-])[O-]
• Title of publication: Controllable assembly of Cu(II) coordination compounds based on a flexible zwitterionic benzimidazole-dicarboxylate ligand: Synthesis, structural diversity, reversible SCSC transformation and magnetic properties
• Authors of publication: Feng, Yan Fang; Tang, Qi; Luo, Kai Liang; Wu, Ji Qing; Zhang, Zhong; Liang, Yuning; Liang, Fu Pei
• Journal of publication: CrystEngComm
• Year of publication: 2017
• a: 7.198 ± 0.0014 Å
• b: 13.3019 ± 0.0019 Å
• c: 21.4837 ± 0.0019 Å
• α: 92.462 ± 0.009°
• β: 94.959 ± 0.011°
• γ: 102.228 ± 0.014°
• Cell volume: 1998.8 ± 0.5 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.058
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1065
• Weighted residual factors for all reflections included in the refinement: 0.1163
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No