Information card for entry 7056756

Structure parameters

• Formula: C32 H30 B2 Fe N6 O12
• Calculated formula: C32 H30 B2 Fe N6 O12
• SMILES: [B]12(CCCC)O[N]3=C4Oc5ccccc5OC4=[N]4O[B]5(O[N]6=C7Oc8ccccc8OC7=[N]([Fe]7346[N](=C3C(=[N]7O1)Oc1c(O3)cccc1)O5)O2)CCCC
• Title of publication: The molecular design of cage metal complexes for biological applications: pathways of the synthesis, and X-ray structures of a series of new N2-, S2- and O2-alicyclic iron(ii) di- and tetrachloroclathrochelates
• Authors of publication: Zelinskii, Genrikh E.; Belov, Alexander S.; Belaya, Irina G.; Vologzhanina, Anna V.; Novikov, Valentin V.; Varzatskii, Oleg A.; Voloshin, Yan Z.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 1
• Pages of publication: 56
• a: 11.0772 ± 0.0002 Å
• b: 11.0772 ± 0.0002 Å
• c: 26.6909 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3275.09 ± 0.14 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0357
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0742
• Weighted residual factors for all reflections included in the refinement: 0.0772
• Goodness-of-fit parameter for all reflections included in the refinement: 1.008
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No