Information card for entry 4119389

Structure parameters

• Common name: Fe(II) Square with bptz and [BF4]-
• Chemical name: tetrakis(3,6-bis(Pyrid-2-yl)-1,2,4,5-tetrazine-N,N',N'',N''')- octakis(acetonitrile-N)-tetrairon(II)-tetrafluoroborate clathrate heptakis(tetrafluoroborate)acetonitrile solvate
• Formula: C64 H56 B8 F32 Fe4 N32
• Calculated formula: C64 H56 B8 F32 Fe4 N32
• 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: 14.678 ± 0.003 Å
• b: 18.363 ± 0.004 Å
• c: 20.78 ± 0.005 Å
• α: 85.364 ± 0.003°
• β: 84.223 ± 0.003°
• γ: 76.651 ± 0.003°
• Cell volume: 5412 ± 2 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1748
• Residual factor for significantly intense reflections: 0.0971
• Weighted residual factors for significantly intense reflections: 0.2478
• Weighted residual factors for all reflections included in the refinement: 0.2813
• Goodness-of-fit parameter for all reflections included in the refinement: 0.899
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No