Information card for entry 2019635

Structure parameters

• Common name: 2249
• Chemical name: Bis[([2.2.2]cryptand)potassium(I)] tris(2,2'-bipyridine)ferrate(‒I) anthrancene(‒I)
• Formula: C80 H106 Fe K2 N10 O12
• Calculated formula: C80 H106 Fe K2 N10 O12
• SMILES: [n]12ccccc1c1[n]([Fe]342([n]2ccccc2c2cccc[n]32)[n]2ccccc2c2cccc[n]42)cccc1.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9.c1cccc2cc3ccccc3cc12.[K]1234567[N]89CC[O]1CC[O]2CC[N]3(CC[O]4CC[O]5CC8)CC[O]6CC[O]7CC9
• Title of publication: Homoleptic 2,2'-bipyridine metalates(‒I) of iron and cobalt, one cocrystallized with an anthracene radical anion and the other with neutral anthracene
• Authors of publication: Brennessel, William W.; Ellis, John E.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 8
• Pages of publication: 828 - 832
• a: 23.049 ± 0.004 Å
• b: 17.067 ± 0.003 Å
• c: 21.543 ± 0.003 Å
• α: 90°
• β: 109.779 ± 0.003°
• γ: 90°
• Cell volume: 7975 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.1135
• Residual factor for significantly intense reflections: 0.0569
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1219
• Goodness-of-fit parameter for all reflections included in the refinement: 1.015
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes