Information card for entry 4329420

Structure parameters

• Formula: C94 H72 N20 O10 S2 Zn4
• Calculated formula: C94 H72 N20 O10 S2 Zn4
• SMILES: [Zn]1234OS(=O)(=O)O[Zn]56([n]7n3c(c3[n]2c(c2[n]1[nH]c(c1ccccc1)c2)ccc3)cc7c1ccccc1)[n]1[nH]c(c2ccccc2)cc1c1[n]5c(ccc1)c1n6[n]4c(c1)c1ccccc1.OCC.O
• Title of publication: Neutral Mononuclear, Dinuclear, Tetranuclear d7/d10 Metal Complexes Containing bis-Pyrazole/Pyridine Ligands Supported by 2,6-bis(3-Pyrazolyl)Pyridine: Synthesis, Structure, Spectra, and Catalytic Activity
• Authors of publication: Lijuan Wan; Caishun Zhang; Yongheng Xing; Zhen Li; Na Xing; Liying Wan; Hui Shan
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 6517 - 6528
• a: 12.6979 ± 0.0007 Å
• b: 17.3289 ± 0.0011 Å
• c: 21.788 ± 0.0011 Å
• α: 101.311 ± 0.004°
• β: 101.01 ± 0.004°
• γ: 109.716 ± 0.003°
• Cell volume: 4250.3 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 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: 0.1655
• Residual factor for significantly intense reflections: 0.0594
• Weighted residual factors for significantly intense reflections: 0.1264
• Weighted residual factors for all reflections included in the refinement: 0.1497
• Goodness-of-fit parameter for all reflections included in the refinement: 0.776
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No