Information card for entry 4350052

Structure parameters

• Formula: C30 H30 Fe N6 S2
• Calculated formula: C30 H30 Fe N6 S2
• SMILES: [Fe]123([n]4ccccc4C[N]3(CC[N]2(Cc2cccc[n]12)Cc1ccccc1)Cc1ccccc1)(N=C=S)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: 36.267 ± 0.003 Å
• b: 8.7886 ± 0.0005 Å
• c: 18.2623 ± 0.0011 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5820.9 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173.15 K
• Number of distinct elements: 5
• Space group number: 43
• Hermann-Mauguin space group symbol: F d d 2
• Hall space group symbol: F 2 -2d
• Residual factor for all reflections: 0.0292
• Residual factor for significantly intense reflections: 0.0241
• Weighted residual factors for significantly intense reflections: 0.0564
• Weighted residual factors for all reflections included in the refinement: 0.0581
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No