Information card for entry 4347500

Structure parameters

• Formula: C16 H16 Fe N4 S4
• Calculated formula: C16 H16 Fe N4 S4
• SMILES: C(=N[Fe]123([n]4c(C[S]1CC[S]3Cc1cccc[n]21)cccc4)N=C=S)=S
• Title of publication: Spin Crossover in Fe(II) Complexes with N4S2 Coordination.
• Authors of publication: Arroyave, Alejandra; Lennartson, Anders; Dragulescu-Andrasi, Alina; Pedersen, Kasper S.; Piligkos, Stergios; Stoian, Sebastian A.; Greer, Samuel M.; Pak, Chongin; Hietsoi, Oleksandr; Phan, Hoa; Hill, Stephen; McKenzie, Christine J.; Shatruk, Michael
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 12
• Pages of publication: 5904 - 5913
• a: 13.8034 ± 0.0011 Å
• b: 9.9319 ± 0.0008 Å
• c: 13.968 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1914.9 ± 0.3 ų
• Cell temperature: 90 ± 2 K
• Ambient diffraction temperature: 90 ± 2 K
• Number of distinct elements: 5
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0378
• Residual factor for significantly intense reflections: 0.0346
• Weighted residual factors for significantly intense reflections: 0.094
• Weighted residual factors for all reflections included in the refinement: 0.0956
• Goodness-of-fit parameter for all reflections included in the refinement: 1.119
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No