Information card for entry 4350050

Structure parameters

• Formula: C30 H30 Fe N6 S2
• Calculated formula: C30 H30 Fe N6 S2
• SMILES: [Fe]123([n]4ccccc4C[N]3(Cc3ccccc3)CC[N]1(Cc1[n]2cccc1)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: 8.9005 ± 0.0006 Å
• b: 35.872 ± 0.002 Å
• c: 9.8596 ± 0.0006 Å
• α: 90°
• β: 115.085 ± 0.002°
• γ: 90°
• Cell volume: 2851 ± 0.3 ų
• Cell temperature: 123 K
• Ambient diffraction temperature: 123 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0934
• Residual factor for significantly intense reflections: 0.0527
• Weighted residual factors for significantly intense reflections: 0.085
• Weighted residual factors for all reflections included in the refinement: 0.0959
• Goodness-of-fit parameter for all reflections included in the refinement: 1.0751
• Diffraction radiation wavelength: 0.71076 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No