Information card for entry 7245661

Structure parameters

• Formula: C18 H16 Cl2 Fe N6 O2
• Calculated formula: C18 H16 Cl2 Fe N6 O2
• SMILES: [Fe]12(Cl)(Cl)[n]3ccccc3c3[n]1c(c1cccc[n]21)nc(c1ccccn1)n3.O.O
• 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: 8.7197 ± 0.0017 Å
• b: 9.1076 ± 0.0018 Å
• c: 13.374 ± 0.003 Å
• α: 106.09 ± 0.03°
• β: 99.73 ± 0.03°
• γ: 100.6 ± 0.03°
• Cell volume: 975.5 ± 0.4 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.087
• Residual factor for significantly intense reflections: 0.0819
• Weighted residual factors for significantly intense reflections: 0.2299
• Weighted residual factors for all reflections included in the refinement: 0.2377
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No