Information card for entry 4347501

Structure parameters

• Formula: C16 H22 B2 Fe N4 S2
• Calculated formula: C16 H22 B2 Fe N4 S2
• SMILES: C(#[N][Fe]123([n]4ccccc4C[S]1CC[S]3Cc1cccc[n]21)[N]#C[BH3])[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: 20.3243 ± 0.0013 Å
• b: 7.9693 ± 0.0005 Å
• c: 14.0085 ± 0.0009 Å
• α: 90°
• β: 123.205 ± 0.001°
• γ: 90°
• Cell volume: 1898.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 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: 0.0331
• Residual factor for significantly intense reflections: 0.0263
• Weighted residual factors for significantly intense reflections: 0.0641
• Weighted residual factors for all reflections included in the refinement: 0.0667
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No