Information card for entry 1516853

Structure parameters

• Formula: C57 H64 B2 Fe N6 O6
• Calculated formula: C57 H64 B2 Fe N6 O6
• SMILES: [Fe]12345[N]6O[B]7(O[N]2=C(C(=[N]3O[B](O[N]1=C(C=6c1ccccc1)c1ccccc1)(O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)CCCC)c1ccccc1)c1ccccc1)CCCC.CCCCCCC
• Title of publication: Template synthesis, X-ray structure, spectral and redox properties of the paramagnetic alkylboron-capped cobalt(II) clathrochelates and their diamagnetic iron(II)-containing analogs
• Authors of publication: Yan Z. Voloshin; Andrey Y. Lebedev; Valentin V. Novikov; Alexander V. Dolganov; Anna V. Vologzhanina; Ekaterina G. Lebed; Alexander A. Pavlov; Zoya A. Starikova; Michail I. Buzin; Yurii N. Bubnov
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 67 - 78
• a: 10.566 ± 0.003 Å
• b: 14.168 ± 0.004 Å
• c: 18.767 ± 0.005 Å
• α: 85.743 ± 0.006°
• β: 81.421 ± 0.005°
• γ: 68.943 ± 0.005°
• Cell volume: 2591.8 ± 1.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1181
• Residual factor for significantly intense reflections: 0.056
• Weighted residual factors for significantly intense reflections: 0.0941
• Weighted residual factors for all reflections included in the refinement: 0.1105
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No