Information card for entry 7022205

Structure parameters

• Formula: C68 H44 B2 F10 Fe2 N16 O2.5
• Calculated formula: C68 H44 B2 F10 Fe2 N16 O2.5
• SMILES: [B](F)(F)(F)[F-].[B](F)(F)(F)[F-].F[Fe]123([OH2])([n]4c(cccc4c4[n]3c(c3cccc[n]23)ccc4)c2c(c3cccc4c5cccc6c7cccc[n]7[Fe]78([n]9ccccc9c9[n]7c(ccc9)c7cccc(c9c(c%10cccc(c%11cccc(c%12ccccn%12)n%11)n%10)nccn9)[n]87)([n]34)[n]56)ncc[n]12)F.O.O
• Title of publication: Self-assembly of transition metal ion complexes of a hybrid pyrazine-terpyridine ligand.
• Authors of publication: Stefankiewicz, Artur R.; Wałęsa-Chorab, Monika; Harrowfield, Jack; Kubicki, Maciej; Hnatejko, Zbigniew; Korabik, Maria; Patroniak, Violetta
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 5
• Pages of publication: 1743 - 1751
• a: 27.264 ± 0.004 Å
• b: 24.8297 ± 0.0019 Å
• c: 21.8128 ± 0.0016 Å
• α: 90°
• β: 112.636 ± 0.012°
• γ: 90°
• Cell volume: 13629 ± 3 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.2218
• Residual factor for significantly intense reflections: 0.0936
• Weighted residual factors for significantly intense reflections: 0.2185
• Weighted residual factors for all reflections included in the refinement: 0.2651
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No