Information card for entry 7718287

Structure parameters

• Formula: C28 H30 Fe N12 O6 S2
• Calculated formula: C28 H30 Fe N12 O6 S2
• Title of publication: Angle-dependent spin crossover properties in polymorphic iron(II) complexes based on pyridine-triazole derivatives.
• Authors of publication: Cuza, Emmelyne; Delsuc, Nicolas; Marrot, Jerôme; Shepard, William; Policar, Clotilde; Serre, Christian; Tissot, Antoine
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2025
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 6274 - 6280
• a: 13.271 ± 0.003 Å
• b: 13.139 ± 0.003 Å
• c: 9.619 ± 0.002 Å
• α: 90°
• β: 99.91 ± 0.007°
• γ: 90°
• Cell volume: 1652.2 ± 0.6 ų
• Cell temperature: 180 K
• Ambient diffraction temperature: 180 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1309
• Residual factor for significantly intense reflections: 0.0937
• Weighted residual factors for significantly intense reflections: 0.1663
• Weighted residual factors for all reflections included in the refinement: 0.1804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.162
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No