Information card for entry 7221720

Structure parameters

• Formula: C76 H76 Co4 N12 O24
• Calculated formula: C76 H76 Co4 N12 O24
• SMILES: c1c2c(O[Co]345([N](=C2)C2=C(N(N(C2=O)c2ccccc2)C)C([O]23[Co]367(Oc8c(cccc8C=[N]3C3=C(N(N(C3=O)c3ccccc3)C)C([O]46[Co]346([N](=Cc8cccc(c8O3)OC)C3=C(N(N(C3=O)c3ccccc3)C)C([O]54[Co]342([N](=Cc2cccc(c2O3)OC)C2=C(N(N(C2=O)c2ccccc2)C)C([O]764)O)[OH2])O)[OH2])O)OC)[OH2])O)[OH2])c(cc1)OC
• Title of publication: Cobalt(ii/iii), nickel(ii) and copper(ii) coordination clusters employing a monoanionic Schiff base ligand: synthetic, topological and computational mechanistic aspects
• Authors of publication: Loukopoulos, Edward; Berkoff, Benjamin; Griffiths, Kieran; Keeble, Victoria; Dokorou, Vassiliki N.; Tsipis, Athanassios C.; Escuer, Albert; Kostakis, George E.
• Journal of publication: CrystEngComm
• Year of publication: 2015
• Journal volume: 17
• Journal issue: 35
• Pages of publication: 6753
• a: 15.0145 ± 0.0004 Å
• b: 15.0145 ± 0.0004 Å
• c: 33.6543 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 7586.9 ± 0.4 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.077
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1477
• Weighted residual factors for all reflections included in the refinement: 0.1631
• Goodness-of-fit parameter for all reflections included in the refinement: 1.061
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No