Information card for entry 4119390

Structure parameters

• Chemical name: pentakis(3,6-bis(pyrid-2-yl)-1,2,4,5-tetrazine-N,N',N'',N''') -decakis(acetonitrile-N)-pentairon(II)bis hexafluoroantimonate(V) clathrate octakis(hexafluoroantimonate(V)) acetonitrile solvate
• Formula: C80 H70 F60 Fe5 N40 Sb10
• Calculated formula: C80 H70 F60 Fe5 N40 Sb10
• Title of publication: Supramolecular Architectures with π-Acidic 3,6-Bis(2-pyridyl)-1,2,4,5-tetrazine Cavities: Role of Anion-π Interactions in the Remarkable Stability of Fe(II) Metallacycles in Solution
• Authors of publication: Helen T. Chifotides; Ian D. Giles; Kim R. Dunbar
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2013
• Journal volume: 135
• Pages of publication: 3039 - 3055
• a: 11.824 ± 0.011 Å
• b: 37.92 ± 0.04 Å
• c: 34.12 ± 0.03 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 15298 ± 3 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.2411
• Residual factor for significantly intense reflections: 0.0857
• Weighted residual factors for significantly intense reflections: 0.1952
• Weighted residual factors for all reflections included in the refinement: 0.2404
• Goodness-of-fit parameter for all reflections included in the refinement: 0.714
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No