Information card for entry 4334898

Structure parameters

• Formula: C26 H16 Fe N10 O2 S2
• Calculated formula: C26 H16 Fe N10 O2 S2
• SMILES: C(=N[Fe]12([n]3ccccc3c3[n]1nc(c1ccccn1)o3)([n]1ccccc1c1[n]2nc(c2ccccn2)o1)N=C=S)=S
• Title of publication: Thermal Spin Crossover and LIESST Effect Observed in Complexes [Fe(LCh)2(NCX)2] [LCh= 2,5-Di(2-Pyridyl)-1,3,4-Chalcadiazole; Ch = O, S, Se; X = S, Se, BH3]
• Authors of publication: Julia Klingele; Dominic Kaase; Maximilian Schmucker; Yanhua Lan; Guillaume Chastanet; Jean-François Létard
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 6000 - 6010
• a: 8.5536 ± 0.0002 Å
• b: 12.0791 ± 0.0003 Å
• c: 13.0494 ± 0.0003 Å
• α: 90°
• β: 92.084 ± 0.002°
• γ: 90°
• Cell volume: 1347.37 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• 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: 0.0561
• Residual factor for significantly intense reflections: 0.0345
• Weighted residual factors for significantly intense reflections: 0.0768
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.012
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No