Information card for entry 7033755

Structure parameters

• Formula: C96 B2 Co3 F70 N12 O12 S12
• Calculated formula: C96 B2 Co3 F70 N12 O12 S12
• SMILES: Fc1c(F)c(c(c(F)c1F)F)SC1C(Sc2c(F)c(F)c(F)c(F)c2F)=[N]2O[Co]345(O[N]6=C(C(=[N]7O[B]8(O[N]=1[Co]1267[N](=C(C(=[N]1O3)Sc1c(c(c(c(c1F)F)F)F)F)Sc1c(c(c(c(c1F)F)F)F)F)O8)c1c(c(c(c(c1F)F)F)F)F)Sc1c(c(c(c(c1F)F)F)F)F)Sc1c(c(c(c(c1F)F)F)F)F)O[N]1=C(C(=[N]2O[B]3(O[N]6=C(C(=[N](O4)[Co]4126[N](=C(C(=[N]4O5)Sc1c(c(c(c(c1F)F)F)F)F)Sc1c(c(c(c(c1F)F)F)F)F)O3)Sc1c(c(c(c(c1F)F)F)F)F)Sc1c(c(c(c(c1F)F)F)F)F)c1c(c(c(c(c1F)F)F)F)F)Sc1c(c(F)c(F)c(F)c1F)F)Sc1c(F)c(F)c(F)c(F)c1F
• Title of publication: Molecular design of cage iron(ii) and cobalt(ii,iii) complexes with a second fluorine-enriched superhydrophobic shell.
• Authors of publication: Belov, Alexander S.; Zelinskii, Genrikh E.; Varzatskii, Oleg A.; Belaya, Irina G.; Vologzhanina, Anna V.; Dolganov, Alexander V.; Novikov, Valentin V.; Voloshin, Yan Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2015
• Journal volume: 44
• Journal issue: 8
• Pages of publication: 3773 - 3784
• a: 13.3364 ± 0.0013 Å
• b: 14.2292 ± 0.0013 Å
• c: 16.1096 ± 0.0016 Å
• α: 74.782 ± 0.002°
• β: 80.604 ± 0.003°
• γ: 77.766 ± 0.003°
• Cell volume: 2864 ± 0.5 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1896
• Residual factor for significantly intense reflections: 0.0685
• Weighted residual factors for significantly intense reflections: 0.0983
• Weighted residual factors for all reflections included in the refinement: 0.1306
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No