Information card for entry 2019826

Structure parameters

• Chemical name: (Acetone-κ<i>O</i>)tris(μ-ferrocene-1,1'-dicarbonitrile-κ^2^<i>N</i>:<i>N</i>')dicopper(I) bis(tetrafluoridoborate) acetone monosolvate
• Formula: C42 H36 B2 Cu2 F8 Fe3 N6 O2
• Calculated formula: C42 H36 B2 Cu2 F8 Fe3 N6 O2
• Title of publication: Crystal structure of paddle-wheel sandwich-type [Cu2{(CH3)2CO}{μ-Fe(η5-C5H4C[triple-bond]N)2}3](BF4)2·(CH3)2CO
• Authors of publication: Strehler, Frank; Korb, Marcus; Lang, Heinrich
• Journal of publication: Acta Crystallographica Section E Crystallographic Communications
• Year of publication: 2015
• Journal volume: 71
• Journal issue: 2
• Pages of publication: 244
• a: 7.9947 ± 0.0006 Å
• b: 13.9384 ± 0.0018 Å
• c: 19.923 ± 0.002 Å
• α: 72.942 ± 0.01°
• β: 82.968 ± 0.007°
• γ: 87.936 ± 0.008°
• Cell volume: 2106.5 ± 0.4 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0441
• Residual factor for significantly intense reflections: 0.0407
• Weighted residual factors for significantly intense reflections: 0.1044
• Weighted residual factors for all reflections included in the refinement: 0.1071
• Goodness-of-fit parameter for all reflections included in the refinement: 1.049
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes