Information card for entry 7056757

Structure parameters

• Formula: C37 H54 B4 Cl3 Fe2 N12 O12 S9
• Calculated formula: C37 H54 B4 Cl3 Fe2 N12 O12 S9
• 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: 14.486 ± 0.0004 Å
• b: 15.3721 ± 0.0003 Å
• c: 15.7873 ± 0.0004 Å
• α: 117.417 ± 0.001°
• β: 99.084 ± 0.002°
• γ: 107.035 ± 0.001°
• Cell volume: 2800.59 ± 0.13 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0644
• Residual factor for significantly intense reflections: 0.0506
• Weighted residual factors for significantly intense reflections: 0.0981
• Weighted residual factors for all reflections included in the refinement: 0.1043
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No