Information card for entry 4313933

Structure parameters

• Formula: C26 H18 Cl6 Fe N10 S2
• Calculated formula: C26 H18 Cl6 Fe N10 S2
• SMILES: C(Cl)(Cl)Cl.[Fe]12([n]3c(c4ccccn4n3)c3cccc[n]13)([n]1c(c3ccccn3n1)c1cccc[n]21)(N=C=S)N=C=S.C(Cl)(Cl)Cl
• Title of publication: Spin Crossover Behavior in the Iron(II)-2-pyridyl[1,2,3]triazolo[1,5-a]pyridine System: X-ray Structure, Calorimetric, Magnetic, and Photomagnetic Studies
• Authors of publication: Virginie Niel; Ana B. Gaspar; M. Carmen Muñoz; Belén Abarca; Rafael Ballesteros; José Antonio Real
• Journal of publication: Inorganic Chemistry
• Year of publication: 2003
• Journal volume: 42
• Pages of publication: 4782 - 4788
• a: 8.334 ± 0.0004 Å
• b: 8.652 ± 0.0004 Å
• c: 11.689 ± 0.0006 Å
• α: 89.113 ± 0.002°
• β: 81.612 ± 0.002°
• γ: 77.803 ± 0.002°
• Cell volume: 814.9 ± 0.07 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.1013
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.0946
• Weighted residual factors for all reflections included in the refinement: 0.1127
• Goodness-of-fit parameter for all reflections included in the refinement: 0.992
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No