Information card for entry 2300121

Structure parameters

• Formula: C24 H22 Fe2 N12 S8
• Calculated formula: C24 H22 Fe2 N12 S8
• SMILES: C(=N[Fe]12(N=C=S)([N]3CCSC=3C3=[N]1CCS3)[n]1ccc[n]3c1c1[n](ccc[n]21)[Fe]13(N=C=S)(N=C=S)[N]2CCSC=2C2=[N]1CCS2)=S
• Title of publication: Structural investigation of the photoinduced spin conversion in the dinuclear compound {[Fe(bt)(NCS)~2~]~2~(bpym)}: toward controlled multi-stepped molecular switches
• Authors of publication: Trzop, Elzbieta; Buron-Le Cointe, Marylise; Cailleau, Hervé; Toupet, Loïc; Molnar, Gabor; Bousseksou, Azzedine; Gaspar, Ana B.; Real, José Antonio; Collet, Eric
• Journal of publication: Journal of Applied Crystallography
• Year of publication: 2007
• Journal volume: 40
• Journal issue: 1
• Pages of publication: 158 - 164
• a: 8.6103 ± 0.0007 Å
• b: 9.2628 ± 0.0008 Å
• c: 11.9305 ± 0.0009 Å
• α: 72.903 ± 0.007°
• β: 80.057 ± 0.007°
• γ: 66.911 ± 0.008°
• Cell volume: 834.84 ± 0.13 ų
• Cell temperature: 180 ± 1 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1371
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0635
• Weighted residual factors for all reflections included in the refinement: 0.0727
• Goodness-of-fit parameter for all reflections included in the refinement: 0.619
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes