Information card for entry 4329890

Structure parameters

• Formula: C72 H67 B Fe N14 O6 Zr
• Calculated formula: C72 H67 B Fe N14 O6 Zr
• SMILES: [Zr]12345(O[N]6[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: Insight into the Electronic Structure, Optical Properties, And Redox Behavior of the Hybrid Phthalocyaninoclathrochelates from Experimental and Density Functional Theory Approaches
• Authors of publication: Jared R. Sabin; Oleg A. Varzatskii; Yan Z. Voloshin; Zoya A. Starikova; Valentin V. Novikov; Victor N. Nemykin
• Journal of publication: Inorganic Chemistry
• Year of publication: 2012
• Journal volume: 51
• Pages of publication: 8362 - 8372
• a: 20.57 ± 0.003 Å
• b: 12.2475 ± 0.0019 Å
• c: 26.966 ± 0.003 Å
• α: 90°
• β: 107.766 ± 0.004°
• γ: 90°
• Cell volume: 6469.6 ± 1.6 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 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: 0.0936
• Residual factor for significantly intense reflections: 0.0675
• Weighted residual factors for significantly intense reflections: 0.1392
• Weighted residual factors for all reflections included in the refinement: 0.1518
• Goodness-of-fit parameter for all reflections included in the refinement: 1.011
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No