Information card for entry 4304080

Structure parameters

• Formula: C49 H35 B2 F2 Fe N8 O6 S2
• Calculated formula: C49 H35 B2 F2 Fe N8 O6 S2
• SMILES: [Fe]12345[N]6O[B]7(F)O[N]2=C(C(=[N]3O[B](F)(O[N]1=C1C=6SC(=C(S1)C#N)C#N)O[N]5=C(C(=[N]4O7)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1.c1ccccc1.c1ccccc1
• Title of publication: Interaction of Dichloride Iron(II) Clathrochelate with Dimercaptomaleodinitrile: Synthesis of the Precursor Monoribbed-Functionalized Phthalocyaninoclathrochelates and the Unexpected Formation of a New Thiophene-Containing Heterocyclic System in the Ribbed Chelate Fragment of the Clathrochelate Framework
• Authors of publication: Yan Z. Voloshin; Oleg A. Varzatskii; Alexander S. Belov; Zoya A. Starikova; Kyrill Y. Suponitsky; Valentin V. Novikov; Yurii N. Bubnov
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 2155 - 2161
• a: 11.876 ± 0.002 Å
• b: 16.576 ± 0.003 Å
• c: 26.185 ± 0.005 Å
• α: 89.197 ± 0.006°
• β: 76.916 ± 0.005°
• γ: 69.042 ± 0.004°
• Cell volume: 4676 ± 1.5 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 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: 0.2067
• Residual factor for significantly intense reflections: 0.0712
• Weighted residual factors for significantly intense reflections: 0.0851
• Weighted residual factors for all reflections included in the refinement: 0.0996
• Goodness-of-fit parameter for all reflections included in the refinement: 0.961
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No