Information card for entry 4347503

Structure parameters

• Formula: C16 H22 B2 Fe N4 S2
• Calculated formula: C16 H22 B2 Fe N4 S2
• SMILES: [BH3]C#[N][Fe]123([n]4ccccc4C[S]1CC[S]3Cc1cccc[n]21)[N]#C[BH3]
• 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: 20.824 ± 0.01 Å
• b: 8.093 ± 0.004 Å
• c: 14.26 ± 0.007 Å
• α: 90°
• β: 122.86 ± 0.005°
• γ: 90°
• Cell volume: 2018.7 ± 1.7 ų
• Cell temperature: 295 ± 2 K
• Ambient diffraction temperature: 295 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0282
• Residual factor for significantly intense reflections: 0.0254
• Weighted residual factors for significantly intense reflections: 0.0691
• Weighted residual factors for all reflections included in the refinement: 0.0706
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No