Information card for entry 7023164

Structure parameters

• Formula: C52 H74 B4 Cl4 Fe2 N12 O12
• Calculated formula: C52 H74 B4 Cl4 Fe2 N12 O12
• SMILES: [B]12(O[N]3=C4C(CCCC4)=[N]4O[B]5(O[N]6=C7C(=[N](O1)[Fe]1346[N](O2)=C2C(=[N]1O5)CCCC2)CCCC7)c1ccc([B]23O[N]4=C5C(CCCC5)=[N]5O[B]6(O[N]7=C8C(CCCC8)=[N](O2)[Fe]2457[N](O6)=C4C(=[N]2O3)CCCC4)CCCC)cc1)CCCC.C(Cl)Cl.C(Cl)Cl
• Title of publication: Apically linked iron(II) α-dioximate and α-oximehydrazonate bis-clathrochelates: synthesis, structure and electrocatalytic properties.
• Authors of publication: Belaya, Irina G.; Svidlov, Semen V.; Dolganov, Alexander V.; Zelinskii, Genrikh E.; Potapova, Tamara V.; Vologzhanina, Anna V.; Varzatskii, Oleg A.; Bubnov, Yurii N.; Voloshin, Yan Z.
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2013
• Journal volume: 42
• Journal issue: 37
• Pages of publication: 13667 - 13678
• a: 9.866 ± 0.002 Å
• b: 13.363 ± 0.003 Å
• c: 13.75 ± 0.005 Å
• α: 110.849 ± 0.007°
• β: 104.086 ± 0.007°
• γ: 104.756 ± 0.005°
• Cell volume: 1522.2 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 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: 0.1394
• Residual factor for significantly intense reflections: 0.064
• Weighted residual factors for significantly intense reflections: 0.0795
• Weighted residual factors for all reflections included in the refinement: 0.0985
• 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