Information card for entry 1542322

Structure parameters

• Formula: C41.5 H54 N4 O2 Zn
• Calculated formula: C41.5 H54 N4 O2 Zn
• SMILES: [Zn]12(Oc3c(cc(cc3N2c2c(O1)c(cc(c2)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)([n]1ccccc1)[n]1ccccc1.CC#N.n1ccccc1
• Title of publication: Bimetallic iron‒iron and iron‒zinc complexes of the redox-active ONO pincer ligand
• Authors of publication: Wong, Janice L.; Higgins, Robert F.; Bhowmick, Indrani; Cao, David Xi; Szigethy, Géza; Ziller, Joseph W.; Shores, Matthew P.; Heyduk, Alan F.
• Journal of publication: Chem. Sci.
• Year of publication: 2016
• Journal volume: 7
• Journal issue: 2
• Pages of publication: 1594
• a: 14.208 ± 0.003 Å
• b: 20.222 ± 0.004 Å
• c: 14.512 ± 0.003 Å
• α: 90°
• β: 108.954 ± 0.003°
• γ: 90°
• Cell volume: 3943.4 ± 1.4 ų
• Cell temperature: 88 ± 2 K
• Ambient diffraction temperature: 88 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0503
• Residual factor for significantly intense reflections: 0.0435
• Weighted residual factors for significantly intense reflections: 0.0978
• Weighted residual factors for all reflections included in the refinement: 0.1005
• Goodness-of-fit parameter for all reflections included in the refinement: 1.074
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No