Information card for entry 7218414

Structure parameters

• Formula: C60 H70 N19 Na3 Ni4 O18
• Calculated formula: C60 H70 N19 Na3 Ni4 O18
• SMILES: c12c3cccc1[O](CC)[Na]1456[N]7(=N#N)[Ni]89%10%11[N]%12(=N#N)[Na]%13%14%15([N]%10(=N#N)[Ni]%10%16%17([N]8(=N#N)[Na]8%18%19([N]%11(=N#N)[Ni]%11%207([O]%18c7c(cccc7[O]%19CC)C=[O]%11)[O]5c5c(cccc5[O]6CC)C=[O]%20)[O]%16c5c(cccc5[O]8CC)C=[O]%17)[O]%14c5c(cccc5[O]%15CC)C=[O]%10)[O]5c6c(cccc6[O]%13CC)C=[O][Ni]%125([N]19=N#N)([O]24)[O]=C3.CC[NH+](CC)CC
• Title of publication: Structural Variation from Heterometallic Heptanuclear, Heptanuclear to Cubane Clusters Based on 2-hydroxy-3-ethoxy-benzaldehyde: Effects of pH and Temperature
• Authors of publication: zhang, shu hua; Zhao, Ru-Xiao; li, gui; ZHANG, hai yang; Zhang, Chun Lian; Muller, Gilles
• Journal of publication: RSC Adv.
• Year of publication: 2014
• a: 13.2004 ± 0.0004 Å
• b: 26.6638 ± 0.0012 Å
• c: 22.1197 ± 0.0006 Å
• α: 90°
• β: 96.526 ± 0.003°
• γ: 90°
• Cell volume: 7735.1 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0946
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1511
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No