Information card for entry 1549652

Structure parameters

• Formula: C86 H128 Br Cu12 F6 N6 P S12
• Calculated formula: C86 H128 Br Cu12 F6 N6 P S12
• SMILES: [Br]12[Cu]3456[C]7(#Cc8ccccc8)[Cu]893[Cu]347[S]4=C(N(CCCC)CCCC)[S]8[Cu]78%101[C]1(#Cc%11ccccc%11)[Cu]%1147[Cu]481[S]1=C(N(CCCC)CCCC)[S]%11[Cu]78%112[C]2(#Cc%12ccccc%12)[Cu]%127([Cu]182[S]1=C(N(CCCC)CCCC)[S]%12[Cu]278[C]%12(#Cc%13ccccc%13)[Cu]%132([Cu]17%12[S]4=C(N(CCCC)CCCC)[S]%10%13)[S]9=C(N(CCCC)CCCC)[S]68)[S]5=C(N(CCCC)CCCC)[S]3%11.[P](F)(F)(F)(F)(F)[F-]
• 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: 17.7551 ± 0.0015 Å
• b: 19.6625 ± 0.0017 Å
• c: 32.767 ± 0.003 Å
• α: 85.8425 ± 0.0017°
• β: 85.698 ± 0.0017°
• γ: 76.1094 ± 0.0016°
• Cell volume: 11055.9 ± 1.7 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.17
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2095
• Weighted residual factors for all reflections included in the refinement: 0.2652
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No