Information card for entry 7061483

Structure parameters

• Formula: C68 H60 B Fe Hf N14 O8
• Calculated formula: C68 H60 B Fe Hf N14 O8
• 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: 11.8206 ± 0.0002 Å
• b: 12.7249 ± 0.0003 Å
• c: 23.8173 ± 0.0005 Å
• α: 101.295 ± 0.001°
• β: 103.735 ± 0.001°
• γ: 95.341 ± 0.001°
• Cell volume: 3375.82 ± 0.12 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296.15 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0437
• Weighted residual factors for significantly intense reflections: 0.1208
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.099
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No