Information card for entry 7228911

Structure parameters

• Formula: C26 H30 Cl2 Cu2 N4 O18
• Calculated formula: C26 H30 Cl2 Cu2 N4 O18
• SMILES: c12ccccc1[n+]1cn2CCC2=[O][Cu]345([O]=C6CCn7c8ccccc8[n+](c7)CCC(O3)=[O][Cu]5(O2)([O]=C(O4)CC1)(O6)[OH2])[OH2].[O-]Cl(=O)(=O)=O.[O-]Cl(=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: 8.3896 ± 0.0002 Å
• b: 16.1281 ± 0.0004 Å
• c: 11.9938 ± 0.0002 Å
• α: 90°
• β: 99.673 ± 0.002°
• γ: 90°
• Cell volume: 1599.79 ± 0.06 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0473
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1319
• Weighted residual factors for all reflections included in the refinement: 0.1377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.034
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No