Information card for entry 4308532

Structure parameters

• Formula: C72 H67 B Fe Hf N14 O6
• Calculated formula: C72 H67 B Fe Hf N14 O6
• SMILES: [Hf]12345(ON6[Fe]789%10[N](O[B](O[N]7=C7C(=[N]8O1)CCCC7)(O[N]9=C1C(=[N]%10O2)CCCC1)CCCC)=C1C=6CCCC1)[n]1c2N=c6n5c(=Nc5[n]4c(=Nc4n3c(N=c1c1c2cccc1)c1ccccc41)c1ccccc51)c1ccccc61.c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Ditopic Macropolycyclic Complexes: Synthesis of Hybrid Phthalocyaninoclathrochelates
• Authors of publication: Yan Z. Voloshin; Oleg A. Varzatskii; Sergey V. Korobko; Viktor Y. Chernii; Sergey V. Volkov; Larisa A. Tomachynski; Vasilii I. Pehn'o; Mikhail Yu. Antipin; Zoya A. Starikova
• Journal of publication: Inorganic Chemistry
• Year of publication: 2005
• Journal volume: 44
• Pages of publication: 822 - 824
• a: 20.568 ± 0.007 Å
• b: 12.213 ± 0.003 Å
• c: 26.971 ± 0.008 Å
• α: 90°
• β: 108.02 ± 0.02°
• γ: 90°
• Cell volume: 6443 ± 3 ų
• Cell temperature: 383 ± 2 K
• Ambient diffraction temperature: 383 ± 2 K
• Number of distinct elements: 7
• 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: 0.0422
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0838
• Goodness-of-fit parameter for all reflections included in the refinement: 0.726
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No