Information card for entry 1549654

Structure parameters

• Formula: C74 H128 Cu12 N6 O8 S13
• Calculated formula: C74 H128 Cu12 N6 O8 S13
• SMILES: C1(N(CCCC)CCCC)=[S]2[Cu]3456[C]7(#CC(=O)OCC)[Cu]89%10%113[Cu]3%12%13%14%15%16[C]%17(#CC(=O)OCC)[Cu]%18%19%20%21%22%12[Cu]%12%23%24%25%26%27[C]%28(#CC(OCC)=O)[Cu]3%12([Cu]324%23%28[S]2=C(N(CCCC)CCCC)[S]%25[Cu]4%12%23%25%19%24[C]%19(#CC(=O)OCC)[Cu]%2424[Cu]24%28%29%12%19[Cu]%12%19%13%17%18([Cu]5782([S]%12=C(N(CCCC)CCCC)[S]%10%14)([S]4=C(N(CCCC)CCCC)[S]6%24)[S]%11%16%22%273%25%29%19)[S]%28=C(N(CCCC)CCCC)[S]%20%23)([S]19)[S]%15=C(N(CCCC)CCCC)[S]%21%26
• Title of publication: Synthesis and structural characterization of inverse-coordination clusters from a two-electron superatomic copper nanocluster.
• Authors of publication: Chakrahari, Kiran Kumarvarma; Silalahi, Rhone P Brocha; Liao, Jian-Hong; Kahlal, Samia; Liu, Yu-Chiao; Lee, Jyh-Fu; Chiang, Ming-Hsi; Saillard, Jean-Yves; Liu, C. W.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 33
• Pages of publication: 6785 - 6795
• a: 19.1023 ± 0.0009 Å
• b: 23.8001 ± 0.0011 Å
• c: 24.5421 ± 0.0012 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 11157.7 ± 0.9 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.15
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No