Information card for entry 1516855

Structure parameters

• Formula: C14 H24 B2 Fe N6 O6
• Calculated formula: C14 H24 B2 Fe N6 O6
• SMILES: [Fe]12345[N]6O[B]7(O[N]2=CC=[N]3O[B](O[N]1=CC=6)(O[N]5=CC=[N]4O7)CCCC)CCCC
• 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: 19.9212 ± 0.0014 Å
• b: 8.2523 ± 0.0006 Å
• c: 23.3202 ± 0.0016 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3833.7 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0604
• Residual factor for significantly intense reflections: 0.0428
• Weighted residual factors for significantly intense reflections: 0.0882
• Weighted residual factors for all reflections included in the refinement: 0.0973
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No