Information card for entry 7228912

Structure parameters

• Formula: C52 H78 Cu4 N10 O36
• Calculated formula: C52 H78 Cu4 N10 O36
• SMILES: c12ccccc1n1c[n+]2CCC(=O)O[Cu]23([O]=C(CC1)O[Cu]145OC(=O)CC[n+]6cn(c7ccccc67)CCC(O2)=[O][Cu]26(OC7=[O][Cu](OC(=O)CCn8c9ccccc9[n+](c8)CC7)(OC(=[O]1)CC[n+]1c7c(n(c1)CCC(=O)O2)cccc7)([OH2])[OH]56)[OH]34)[OH2].N(=O)(=O)[O-].O.O.O.O.O.N(=O)(=O)[O-].O.O.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: 9.059 ± 0.005 Å
• b: 14.377 ± 0.009 Å
• c: 14.816 ± 0.009 Å
• α: 64.669 ± 0.01°
• β: 84.588 ± 0.01°
• γ: 86.721 ± 0.01°
• Cell volume: 1736 ± 1.8 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: 0.0846
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1615
• Weighted residual factors for all reflections included in the refinement: 0.1768
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No