Information card for entry 1550170

Structure parameters

• Formula: C85 H89.5 B Cu2 F24.5 Zn5
• Calculated formula: C85 H89.5 B Cu2 F24.5 Zn5
• SMILES: [Zn]1234([Zn]56[Zn]789%10%11%12([Zn]%13([Zn]%14%15%16%17[c]%18([c]%14([c]%15([c]%16([c]%17%18C)C)C)C)C)[Cu]%14%15%16%1757([Cu]57%18%1968%13[c]6([c]5([c]7([c]%18([c]%196C)C)C)C)C)[c]5([c]%14([c]%15([c]%16([c]%175C)C)C)C)C)[c]5([c]%12([c]%11([c]%10([c]95C)C)C)C)C)[c]5([c]1([c]2([c]3([c]45C)C)C)C)C.FC(F)(F)c1cc(cc(c1)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F)C(F)(F)F.Fc1ccccc1
• Title of publication: Embryonic brass: pseudo two electron Cu/Zn clusters.
• Authors of publication: Banh, Hung; Hornung, Julius; Kratz, Thilo; Gemel, Christian; Pöthig, Alexander; Gam, Franck; Kahlal, Samia; Saillard, Jean-Yves; Fischer, Roland A.
• Journal of publication: Chemical science
• Year of publication: 2018
• Journal volume: 9
• Journal issue: 48
• Pages of publication: 8906 - 8913
• a: 23.729 ± 0.003 Å
• b: 22.495 ± 0.003 Å
• c: 36.442 ± 0.005 Å
• α: 90°
• β: 90.573 ± 0.004°
• γ: 90°
• Cell volume: 19451 ± 4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1143
• Residual factor for significantly intense reflections: 0.0663
• Weighted residual factors for significantly intense reflections: 0.1475
• Weighted residual factors for all reflections included in the refinement: 0.1685
• Goodness-of-fit parameter for all reflections included in the refinement: 1.024
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No