Information card for entry 1549651

Structure parameters

• Formula: C87.5 H131 Cl Cu12 F6 N6 O0.5 P S12
• Calculated formula: C87.5 H131 Cl Cu12 F6 N6 O0.5 P S12
• SMILES: [Cu]1234[Cu]567[Cu]81([S]1[Cu]9%10%11[Cu]%12%13%14([Cu]%159([Cl]%12)([S]9[Cu]%12%16[S]%17[Cu]%18%19%20[Cu]%21%22([S]6=C([S]8[Cu]%18([S]%10=C([S]%15%19)N(CCCC)CCCC)[C]%20%21#[C]%22c6ccccc6)N(CCCC)CCCC)[S]([Cu]68[Cu]([S]2=C([S]56)N(CCCC)CCCC)([S]%13=C9N(CCCC)CCCC)[C]8%12#[C]%16c2ccccc2)=C%17N(CCCC)CCCC)[C]%11%14#Cc2ccccc2)[S]3=C1N(CCCC)CCCC)[C]47#Cc1ccccc1.[P](F)(F)(F)(F)(F)[F-].O=C(C)C
• 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: 17.6501 ± 0.0006 Å
• b: 19.8146 ± 0.0006 Å
• c: 32.8484 ± 0.0011 Å
• α: 86.5157 ± 0.0009°
• β: 89.7691 ± 0.0009°
• γ: 75.775 ± 0.0008°
• Cell volume: 11114.5 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0893
• Residual factor for significantly intense reflections: 0.0664
• Weighted residual factors for significantly intense reflections: 0.1885
• Weighted residual factors for all reflections included in the refinement: 0.2022
• Goodness-of-fit parameter for all reflections included in the refinement: 1.107
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No