Information card for entry 4350049

Structure parameters

• Formula: C26 H26 Fe N6 S2
• Calculated formula: C26 H26 Fe N6 S2
• SMILES: N(=C=S)[Fe]123([n]4c5ccccc5ccc4C[N]2(CC[N]3(Cc2ccc3ccccc3[n]12)C)C)N=C=S
• Title of publication: Investigation of SCO property‒structural relationships in a family of mononuclear Fe(ii) complexes
• Authors of publication: Chen, Xiu-Qin; Cai, You-De; Ye, Yi-Shan; Tong, Ming-Liang; Bao, Xin
• Journal of publication: Inorganic Chemistry Frontiers
• Year of publication: 2019
• Journal volume: 6
• Journal issue: 8
• Pages of publication: 2194
• a: 15.7067 ± 0.0015 Å
• b: 18.4252 ± 0.0018 Å
• c: 8.8199 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2552.5 ± 0.4 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 41
• Hermann-Mauguin space group symbol: A e a 2
• Hall space group symbol: A 2 -2ab
• Residual factor for all reflections: 0.0447
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0656
• Weighted residual factors for all reflections included in the refinement: 0.0698
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No