Information card for entry 7214251

Structure parameters

• Formula: C60 H38 Cl2 N8 O16 Zn2
• Calculated formula: C60 H38 Cl2 N8 O16 Zn2
• SMILES: [n]12cccc(CN3C(=O)c4c(C3=O)cc(cc4)C(=O)O[Zn]([n]3cc(CN4C(=O)c5c(C4=O)cc(cc5)C(=O)O[Zn]1([n]1cc(CN4C(=O)c5c(C4=O)cc(cc5)C(=O)O)ccc1)Cl)ccc3)([n]1cc(CN3C(=O)c4c(C3=O)cc(cc4)C(=O)O)ccc1)Cl)c2
• Title of publication: Positional isomerism of unsymmetrical semirigid ligands toward the construction of discrete and infinite coordination architectures of zinc(ii) and cadmium(ii) complexes
• Authors of publication: Wu, Jing-Yun; Yuan, Pin-Ting; Hsiao, Cheng-Chu
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 15
• Pages of publication: 3128
• a: 9.151 ± 0.0003 Å
• b: 12.4798 ± 0.0004 Å
• c: 12.9559 ± 0.0003 Å
• α: 107.884 ± 0.002°
• β: 90.393 ± 0.002°
• γ: 95.349 ± 0.002°
• Cell volume: 1400.99 ± 0.07 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: 0.0673
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.1332
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No