Information card for entry 1516852

Structure parameters

• Formula: C50 H48 B2 Co N6 O6
• Calculated formula: C50 H48 B2 Co N6 O6
• SMILES: [Co]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
• 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: 20.168 ± 0.004 Å
• b: 16.754 ± 0.003 Å
• c: 13.375 ± 0.003 Å
• α: 90°
• β: 94.148 ± 0.004°
• γ: 90°
• Cell volume: 4507.5 ± 1.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1377
• Residual factor for significantly intense reflections: 0.0863
• Weighted residual factors for significantly intense reflections: 0.1708
• Weighted residual factors for all reflections included in the refinement: 0.1997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No