Information card for entry 7221716

Structure parameters

• Formula: C48 H51 N11 Ni O6
• Calculated formula: C48 H51 N11 Ni O6
• SMILES: [Ni]1234(Oc5c(OC)cccc5C=[N]3C3C(=[O]1)N(N(C=3C)C)c1ccccc1)Oc1c(OC)cccc1C=[N]4C1=C(N(N(C1=[O]2)c1ccccc1)C)C.N#CC.N#CC.N#CC.N#CC.N#CC
• 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: 12.582 ± 0.0005 Å
• b: 13.4972 ± 0.0007 Å
• c: 13.9527 ± 0.0005 Å
• α: 88.824 ± 0.004°
• β: 88.632 ± 0.003°
• γ: 89.748 ± 0.004°
• Cell volume: 2368.28 ± 0.18 ų
• Cell temperature: 173 K
• Ambient diffraction temperature: 173 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0567
• Residual factor for significantly intense reflections: 0.0426
• Weighted residual factors for significantly intense reflections: 0.1003
• Weighted residual factors for all reflections included in the refinement: 0.109
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No