Information card for entry 1542321

Structure parameters

• Formula: C84 H120 Fe N3 O6 Zn
• Calculated formula: C84 H120 Fe N3 O6 Zn
• SMILES: [Zn]123([O]4[Fe]567(Oc8c(cc(cc8N6c6c4c(cc(c6)C(C)(C)C)C(C)(C)C)C(C)(C)C)C(C)(C)C)[O]1c1c(cc(cc1N7c1c(O5)c(C(C)(C)C)cc(c1)C(C)(C)C)C(C)(C)C)C(C)(C)C)Oc1c(N3c3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)cc(cc1C(C)(C)C)C(C)(C)C
• 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: 15.5857 ± 0.0008 Å
• b: 20.1236 ± 0.0011 Å
• c: 26.8587 ± 0.0014 Å
• α: 90°
• β: 104.233 ± 0.0007°
• γ: 90°
• Cell volume: 8165.4 ± 0.7 ų
• Cell temperature: 143 ± 2 K
• Ambient diffraction temperature: 143 ± 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: 0.0573
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1207
• Weighted residual factors for all reflections included in the refinement: 0.13
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No