Information card for entry 4515101

Structure parameters

• Formula: C80 H60 N16 Ni2 O18 S4
• Calculated formula: C80 H60 N16 Ni2 O18 S4
• SMILES: [Ni]123([OH2][Ni]([O]=C(O1)c1ccccc1C(=O)[O-])(OC(=[O]2)c1ccccc1C(=O)[O-])([n]1cccc(NC(=O)c2sc(cc2)C(=O)Nc2cccnc2)c1)([n]1cccc(NC(=O)c2sc(cc2)C(=O)Nc2cccnc2)c1)[OH2]3)([n]1cccc(NC(=O)c2sc(cc2)C(=O)Nc2cccnc2)c1)[n]1cccc(NC(=O)c2sc(cc2)C(=O)Nc2cccnc2)c1
• Title of publication: Metal/Carboxylate-Induced Versatile Structures of Nine 0D → 3D Complexes with Different Fluorescent and Electrochemical Behaviors
• Authors of publication: Liu, Guo-Cheng; Lu, Xue; Li, Xiao-Wu; Wang, Xiu-Li; Xu, Na; Li, Yan; Lin, Hong-Yan; Chen, Yong-Qiang
• Journal of publication: ACS Omega
• Year of publication: 2019
• Journal volume: 4
• Journal issue: 17
• Pages of publication: 17366
• a: 12.5858 ± 0.0006 Å
• b: 20.917 ± 0.0009 Å
• c: 14.6932 ± 0.0006 Å
• α: 90°
• β: 100.695 ± 0.001°
• γ: 90°
• Cell volume: 3800.9 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0717
• Residual factor for significantly intense reflections: 0.0447
• Weighted residual factors for significantly intense reflections: 0.0628
• Weighted residual factors for all reflections included in the refinement: 0.0699
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No