Information card for entry 4313922

Structure parameters

• Formula: C33 H24 B2 F8 Fe N12
• Calculated formula: C33 H24 B2 F8 Fe N12
• SMILES: [Fe]123([n]4nn5c(c4c4[n]1cccc4)cccc5)([n]1nn4c(c1c1[n]2cccc1)cccc4)[n]1ccccc1c1[n]3nn2c1cccc2.[B](F)(F)(F)[F-].[B](F)(F)(F)[F-]
• 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: 11.468 ± 0.0006 Å
• b: 27.449 ± 0.002 Å
• c: 12.451 ± 0.0008 Å
• α: 90°
• β: 108.86 ± 0.005°
• γ: 90°
• Cell volume: 3709 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.1222
• Residual factor for significantly intense reflections: 0.093
• Weighted residual factors for significantly intense reflections: 0.2521
• Weighted residual factors for all reflections included in the refinement: 0.2808
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No