Information card for entry 1512750

Structure parameters

• Formula: C64 H64.5 B2 F2 Fe N6 O7 S
• Calculated formula: C64 H64.5 B2 F2 Fe N6 O7 S
• SMILES: [Fe]12345[N]6O[B]7(O[N]2=C(C(=[N]3O[B](O[N]1=CC=6Sc1cc(c(O)c(c1)C(C)(C)C)C(C)(C)C)(O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)F)c1ccccc1)c1ccccc1)F.c1ccccc1.c1ccccc1.c1ccccc1.CC(C)CC(C)(C)C
• Title of publication: Structure, spectral and electrochemical properties of the 2,6-di-tert-butylphenol-functionalized iron and cobalt(II) clathrochelates and their phenylsulfide analogs
• Authors of publication: Alexander S. Belov; Irina G. Belaya; Valentin V. Novikov; Zoya A. Starikova; Ernest V. Polshin; Alexander V. Dolganov; Ekaterina G. Lebed
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 394
• Pages of publication: 269 - 281
• a: 21.457 ± 0.005 Å
• b: 12.344 ± 0.003 Å
• c: 25.909 ± 0.006 Å
• α: 90°
• β: 99.566 ± 0.007°
• γ: 90°
• Cell volume: 6767 ± 3 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• 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: 0.1816
• Residual factor for significantly intense reflections: 0.0697
• Weighted residual factors for significantly intense reflections: 0.1406
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.994
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No