Information card for entry 7031739

Structure parameters

• Formula: C78 H60 B4 F4 Fe2 N12 O12
• Calculated formula: C60 H42 B4 F4 Fe2 N12 O12
• SMILES: [B]12(F)O[N]3=CC(=[N]4O[B]5(O[N]6=C(C(=[N](O1)[Fe]1346[N](O2)=C(C(=[N]1O5)c1ccccc1)c1ccccc1)c1ccccc1)c1ccccc1)F)C1C=[N]2O[B]3(F)O[N]4=C(C(c5ccccc5)=[N]5O[B]6(F)O[N]=1[Fe]1245[N](=C(C(=[N]1O3)c1ccccc1)c1ccccc1)O6)c1ccccc1
• Title of publication: Copper(i)- and copper(0)-promoted homocoupling and homocoupling-hydrodehalogenation reactions of dihalogenoclathrochelate precursors for C-C conjugated iron(ii) bis-cage complexes.
• Authors of publication: Varzatskii, Oleg A.; Shul'ga, Sergey V.; Belov, Alexander S.; Novikov, Valentin V.; Dolganov, Alexander V.; Vologzhanina, Anna V.; Voloshin, Yan Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2014
• Journal volume: 43
• Journal issue: 48
• Pages of publication: 17934 - 17948
• a: 16.233 ± 0.003 Å
• b: 14.49 ± 0.002 Å
• c: 33.279 ± 0.006 Å
• α: 90°
• β: 100.199 ± 0.003°
• γ: 90°
• Cell volume: 7704 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.1116
• Residual factor for significantly intense reflections: 0.0891
• Weighted residual factors for significantly intense reflections: 0.2139
• Weighted residual factors for all reflections included in the refinement: 0.2226
• Goodness-of-fit parameter for all reflections included in the refinement: 1.013
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No