Information card for entry 7056059

Structure parameters

• Formula: C53 H37 Cl Fe N14 O7 Zr
• Calculated formula: C53 H37 Cl Fe N14 O7 Zr
• SMILES: [Zr]12345(O[N]6[Fe]78([n]9c(C=6C)cccc9)([N](O1)=C(C)c1[n]7cccc1)[N](O2)=C(C)c1[n]8cccc1)[n]1c2=Nc6n5c(N=c5[n]4c(N=c4n3c(=Nc1c1c2cccc1)c1ccccc41)c1ccccc51)c1ccccc61.Cl(=O)(=O)(=O)[O-]
• Title of publication: Synthesis, X-ray structure and electrochemical properties of hybrid binuclear metallophthalocyaninate-capped tris-pyridineoximates
• Authors of publication: Dudkin, Semyon V.; Belov, Alexander S.; Nelyubina, Yulia V.; Savchuk, Anastasia V.; Pavlov, Alexander A.; Novikov, Valentin V.; Voloshin, Yan Z.
• Journal of publication: New J. Chem.
• Year of publication: 2017
• Journal volume: 41
• Journal issue: 9
• Pages of publication: 3251
• a: 12.7726 ± 0.0016 Å
• b: 12.7063 ± 0.0016 Å
• c: 29.868 ± 0.004 Å
• α: 90°
• β: 100.255 ± 0.002°
• γ: 90°
• Cell volume: 4769.9 ± 1.1 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1614
• Residual factor for significantly intense reflections: 0.1076
• Weighted residual factors for significantly intense reflections: 0.2301
• Weighted residual factors for all reflections included in the refinement: 0.2488
• Goodness-of-fit parameter for all reflections included in the refinement: 1.558
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No