Information card for entry 4341720

Structure parameters

• Formula: C24 H20 Fe N8 S2
• Calculated formula: C24 H20 Fe N8 S2
• SMILES: [Fe]123([n]4cc(C)ccc4Nc4[n]1c(ccc4)c1[n]2c(Nc2[n]3cc(cc2)C)ccc1)(N=C=S)N=C=S
• Title of publication: Influence of Selenocyanate Ligands on the Transition Temperature and Cooperativity of bapbpy-Based Fe(II) Spin-Crossover Compounds.
• Authors of publication: Zheng, Sipeng; Siegler, Maxime A.; Roubeau, Olivier; Bonnet, Sylvestre
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Pages of publication: 141120111827001
• a: 8.5705 ± 0.0003 Å
• b: 10.9724 ± 0.0004 Å
• c: 13.3111 ± 0.0004 Å
• α: 69.364 ± 0.003°
• β: 79.591 ± 0.003°
• γ: 80.737 ± 0.003°
• Cell volume: 1145.71 ± 0.07 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0301
• Weighted residual factors for significantly intense reflections: 0.077
• Weighted residual factors for all reflections included in the refinement: 0.0798
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No