Information card for entry 7245664

Structure parameters

• Formula: C80 H123 Fe7 N7 O29
• Calculated formula: C80 H123 Fe7 N7 O29
• SMILES: [Fe]12345[O]6[Fe]78([O]1[Fe]19%10(O[Fe]%11%12%13([O]%14[Fe]%15%16([O]=C(C(C)(C)C)O%12)([O]=C(C(C)(C)C)O%15)OC(C(C)(C)C)=[O][Fe]%12%14(OC(C(C)(C)C)=[O]%16)([O]=C(C(C)(C)C)O%13)[N]%13=C(c%14cccc[n]%12%14)N=C(c%12cccc[n]7%12)N8C%13(c7cccc[n]%107)[O]1%11)[O]=C(C(C)(C)C)O9)[O]=C(C(C)(C)C)O4)([O]=C(C(C)(C)C)O5)OC(C(C)(C)C)=[O][Fe]16([O]=C(C(C)(C)C)O2)(OC(C(C)(C)C)=[O]3)[O]=C(C(C)(C)C)O1.C(#N)C
• Title of publication: FeII/III and MnII complexes based on 2,4,6-tris(2-pyridyl)-triazine: synthesis, structures, magnetic and biological properties
• Authors of publication: Darii, Mariana; Mikosch, Annabel; van Leusen, Jan; Kravtsov, Victor Ch.; Dvornina, Elena G.; Clapco, Steliana T.; Ciloci, Alexandra; Kögerler, Paul; Baca, Svetlana G.
• Journal of publication: RSC Advances
• Year of publication: 2022
• Journal volume: 12
• Journal issue: 45
• Pages of publication: 29034 - 29047
• a: 24.887 ± 0.018 Å
• b: 12.069 ± 0.009 Å
• c: 35.14 ± 0.02 Å
• α: 90°
• β: 108.01 ± 0.02°
• γ: 90°
• Cell volume: 10038 ± 12 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1601
• Residual factor for significantly intense reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.1836
• Weighted residual factors for all reflections included in the refinement: 0.2276
• Goodness-of-fit parameter for all reflections included in the refinement: 0.998
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No