Information card for entry 7119379

Structure parameters

• Formula: C62 H58 Gd2 N8 O20 Zn2
• Calculated formula: C62 H58 Gd2 N8 O20 Zn2
• SMILES: CN(C)C=[O][Zn]1234[N]5c6c(cccc6)[O]3[Gd]36789(Oc%10c(cccc%10C=[N]3c3c(cccc3)[O]46[Zn]346([O]%101c1c(cccc1)[N]1[Gd]%11%12%10([O]2c2c(cccc2[O]%11C)C=5)(Oc2c(cccc2C=1)OC)([O]=N(=O)O%12)[O]6c1c(cccc1)[N]3=Cc1c(c(ccc1)[O]8C)[O]74)[O]=CN(C)C)OC)[O]=N(=O)O9
• 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: 13.8176 ± 0.0006 Å
• b: 14.3073 ± 0.0006 Å
• c: 16.9982 ± 0.0008 Å
• α: 90°
• β: 95.502 ± 0.004°
• γ: 90°
• Cell volume: 3344.9 ± 0.3 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 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: 0.06
• Residual factor for significantly intense reflections: 0.0541
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1485
• Goodness-of-fit parameter for all reflections included in the refinement: 1.055
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No