Information card for entry 7245662

Structure parameters

• Formula: C94 H152 Fe7 N6 O37
• Calculated formula: C94 H152 Fe7 N6 O37
• SMILES: [Fe]12345[O]6[Fe]78([n]9ccccc9C9=NC%10=[N]%11[Fe]%12%13%14([n]%15c%10cccc%15)[O]%10[Fe]%15%16(O[Fe]%17([n]%18c(C%11(N79)[O]%15%17)cccc%18)([O]18)([O]=C(O%16)C(C)(C)C)OC(=[O]5)C(C)(C)C)([O]=C(O%12)C(C)(C)C)OC(=[O][Fe]1%10(OC(=[O]%13)C(C)(C)C)([O]=C(O%14)C(C)(C)C)[O]=C(O1)C(C)(C)C)C(C)(C)C)([O]=C(O[Fe]16([O]=C(O2)C(C)(C)C)(OC(=[O]3)C(C)(C)C)[O]=C(O1)C(C)(C)C)C(C)(C)C)OC(=[O]4)C(C)(C)C.O1CCOCC1.O1CCOCC1.O1CCOCC1.O1CCOCC1
• 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: 12.6917 ± 0.0011 Å
• b: 18.5226 ± 0.0017 Å
• c: 24.683 ± 0.002 Å
• α: 93.07 ± 0.002°
• β: 93.369 ± 0.002°
• γ: 97.272 ± 0.002°
• Cell volume: 5735 ± 0.9 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0743
• Residual factor for significantly intense reflections: 0.0515
• Weighted residual factors for significantly intense reflections: 0.1168
• Weighted residual factors for all reflections included in the refinement: 0.1315
• Goodness-of-fit parameter for all reflections included in the refinement: 1.044
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No