Information card for entry 1512752

Structure parameters

• Formula: C66 H54 B2 F2 Fe N6 O6 S2
• Calculated formula: C66 H54 B2 F2 Fe N6 O6 S2
• SMILES: [Fe]12345[N]6O[B]7(F)O[N]2=C(C(=[N]3O[B](F)(O[N]1=C(Sc1ccccc1)C=6Sc1ccccc1)O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1.c1ccccc1
• 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: 12.298 ± 0.003 Å
• b: 13.41 ± 0.003 Å
• c: 20.975 ± 0.004 Å
• α: 102.485 ± 0.004°
• β: 94.611 ± 0.004°
• γ: 117.329 ± 0.004°
• Cell volume: 2935.3 ± 1.1 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.2472
• Residual factor for significantly intense reflections: 0.0781
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1151
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No