Information card for entry 7107088

Structure parameters

• Common name: pentakis(3,6-bis(pyrimid-2-yl)-1,2,4,5-tetrazine- N,N',N'',N''')-decakis(acetonitrile-N)- pentairon(ii)hexafluoroantimonate(V) clathrate nonakis(hexafluoroantimonate(V)) acetonitrile toluene solvate'
• Chemical name: pentakis(3,6-bis(pyrimid-2-yl)-1,2,4,5-tetrazine-N,N',N'',N''')- decakis(acetonitrile-N)-pentairon(II)hexafluoroantimonate(V) clathrate nonakis(hexafluoroantimonate(V)) acetonitrile toluene solvate'
• Formula: C90 H87.5 F60 Fe5 N56.5 Sb10
• Calculated formula: C90 H87.5 F60 Fe5 N56.5 Sb10
• Title of publication: Anion-templated self-assembly of highly stable Fe(II) pentagonal metallacycles with short anion‒π contacts
• Authors of publication: Giles, Ian D.; Chifotides, Helen T.; Shatruk, Michael; Dunbar, Kim R.
• Journal of publication: Chemical Communications (Cambridge, United Kingdom)
• Year of publication: 2011
• Journal volume: 47
• Journal issue: 47
• Pages of publication: 12604 - 12606
• a: 16.18 ± 0.003 Å
• b: 21.569 ± 0.004 Å
• c: 23.123 ± 0.004 Å
• α: 90°
• β: 106.198 ± 0.002°
• γ: 90°
• Cell volume: 7749 ± 2 ų
• Cell temperature: 163 ± 2 K
• Ambient diffraction temperature: 163 ± 2 K
• Number of distinct elements: 6
• Space group number: 7
• Hermann-Mauguin space group symbol: P 1 c 1
• Hall space group symbol: P -2yc
• Residual factor for all reflections: 0.196
• Residual factor for significantly intense reflections: 0.078
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.2097
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No