Information card for entry 4509922

Structure parameters

• Formula: C48 H47 Fe2 N19 O2 S4
• Calculated formula: C48 H47 Fe2 N19 O2 S4
• SMILES: [Fe]12([n]3ncn(c3)c3ccccc3)([n]3[n]([Fe]([n]4ncn(c4)c4ccccc4)([n]4n1cn(c4)c1ccccc1)([n]1[n]2cn(c1)c1ccccc1)(N=C=S)N=C=S)cn(c3)c1ccccc1)(N=C=S)N=C=S.OCC.OCC
• Title of publication: Syntheses, Structural Variation, and Characterization of a Series of Crystalline Coordination Compounds with 4-Benzene-1,2,4-triazole: Polymorph, Incomplete Spin Transition, and Single Crystal-to-Single Crystal Transformation
• Authors of publication: Wu, Xiang Xia; Wang, You You; Yang, Pan; Xu, Yao Yao; Huo, Jian Zhong; Ding, Bin; Wang, Ying; Wang, XiuGuang
• Journal of publication: Crystal Growth & Design
• Year of publication: 2014
• Journal volume: 14
• Journal issue: 2
• Pages of publication: 477
• a: 16.6608 ± 0.0003 Å
• b: 17.6843 ± 0.0003 Å
• c: 17.8456 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5257.93 ± 0.18 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0639
• Residual factor for significantly intense reflections: 0.0524
• Weighted residual factors for significantly intense reflections: 0.1177
• Weighted residual factors for all reflections included in the refinement: 0.1264
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No