Information card for entry 7057812

Structure parameters

• Common name: [Fe(abpt)2(NCSe)2] polymorph A
• Chemical name: bis(4-amino-3,5-bis(pyridin-2-yl)-1,2,4-triazole)-bis(isoselenocyanato)-iron(II)
• Formula: C26 H20 Fe N14 Se2
• Calculated formula: C26 H20 Fe N14 Se2
• Title of publication: [Fe(abpt)2(NCSe)2] polymorph A: structural studies into the spin crossover behaviour
• Authors of publication: Mason, Helen E.; Hamilton, Michelle L.; Howard, Judith A. K.; Sparkes, Hazel A.
• Journal of publication: New Journal of Chemistry
• Year of publication: 2018
• Journal volume: 42
• Journal issue: 22
• Pages of publication: 18028
• a: 8.456 ± 0.0003 Å
• b: 9.9693 ± 0.0004 Å
• c: 16.357 ± 0.0007 Å
• α: 90°
• β: 93.0825 ± 0.0007°
• γ: 90°
• Cell volume: 1376.91 ± 0.09 ų
• Cell temperature: 125 ± 2 K
• Ambient diffraction temperature: 125 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0384
• Residual factor for significantly intense reflections: 0.0311
• Weighted residual factors for significantly intense reflections: 0.0655
• Weighted residual factors for all reflections included in the refinement: 0.0679
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No