Information card for entry 7119381

Structure parameters

• Formula: C62 H58 N8 O20 Y2 Zn2
• Calculated formula: C62 H58 N8 O20 Y2 Zn2
• SMILES: c12c(cccc1)[N]1=Cc3c(c(ccc3)OC)O[Y]34561([O]12[Zn]278([N](c9c(cccc9)[O]2[Y]29%10%11%12([N](c%13c(cccc%13)[O]82[Zn]281([N](c1c(cccc1)[O]62)=Cc1c(c(ccc1)[O]%10C)[O]%118)[O]=CN(C)C)=Cc1c(c(ccc1)OC)O9)ON(=[O]%12)=O)=Cc1c(c(ccc1)[O]3C)[O]47)[O]=CN(C)C)ON(=[O]5)=O
• Title of publication: Tetranuclear Zn/4f coordination clusters as highly efficient catalysts for Friedel-Crafts alkylation
• Authors of publication: Griffiths, Kieran; Kumar, Prashant; Akien, Geoffrey R.; Chilton, Nicholas F.; Abdul-Sada, Alaa; Tizzard, Graham J.; Coles, Simon J.; Kostakis, George E.
• Journal of publication: Chemical Communications
• Year of publication: 2016
• Journal volume: 52
• Journal issue: 50
• Pages of publication: 7866 - 7869
• a: 13.7448 ± 0.0006 Å
• b: 14.3133 ± 0.0007 Å
• c: 16.9268 ± 0.0007 Å
• α: 90°
• β: 95.068 ± 0.005°
• γ: 90°
• Cell volume: 3317 ± 0.3 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0791
• Residual factor for significantly intense reflections: 0.0558
• Weighted residual factors for significantly intense reflections: 0.1467
• Weighted residual factors for all reflections included in the refinement: 0.1627
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No