Information card for entry 7061482

Structure parameters

• Formula: C60.5 H48.5 B Cl10.5 Fe N14 O7 Zr
• Calculated formula: C60.5 H48.5 B Cl10.5 Fe N14 O7 Zr
• Title of publication: Synthesis and reactivity of the apically functionalized (pseudo)macrobicyclic iron(ii) tris-dioximates and their hybrid phthalocyaninatoclathrochelate derivatives comprising reactive and vector terminal groups
• Authors of publication: Chuprin, Alexander S.; Dudkin, Semyon V.; Belova, Svetlana A.; Lebed, Ekaterina G.; Dorovatovskii, Pavel V.; Vologzhanina, Anna V.; Voloshin, Yan Z.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2022
• Journal volume: 46
• Journal issue: 22
• Pages of publication: 10863 - 10877
• a: 13.398 ± 0.003 Å
• b: 15.25 ± 0.003 Å
• c: 17.404 ± 0.004 Å
• α: 111.16 ± 0.03°
• β: 94.87 ± 0.03°
• γ: 92.81 ± 0.03°
• Cell volume: 3292.1 ± 1.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.095
• Residual factor for significantly intense reflections: 0.081
• Weighted residual factors for significantly intense reflections: 0.1652
• Weighted residual factors for all reflections included in the refinement: 0.1737
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.80246 Å
• Diffraction radiation type: synchrotron
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No