Information card for entry 8104961

Structure parameters

• Formula: C21 H19 Cl4 Fe N4 O2 S
• Calculated formula: C21 H19 Cl4 Fe N4 O2 S
• SMILES: [Fe]1234(Oc5c(cc(Cl)cc5Cl)C=[N]2CCC[NH]3CCC[N]4=Cc2cc(Cl)cc(Cl)c2O1)N=C=S
• Title of publication: Crystal structure of [2,2′-{azanediyl)bis[(propane-3,1-diyl)(azanylylidene)methylylidene]} bis(3,5-dichlorophenolato)-κ2O,O′]-isothiocyanato-κN-iron(III), C21H19Cl4FeN4O2S
• Authors of publication: Duan, Rui; Guojun, Yu; Tian, Hui; Wang, Man; Wu, Qiong
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2022
• Journal volume: 237
• Journal issue: 1
• Pages of publication: 61 - 63
• a: 16.304 ± 0.002 Å
• b: 11.1675 ± 0.0015 Å
• c: 14.1041 ± 0.0016 Å
• α: 90°
• β: 109.322 ± 0.004°
• γ: 90°
• Cell volume: 2423.4 ± 0.5 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• 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: 0.1156
• Residual factor for significantly intense reflections: 0.0802
• Weighted residual factors for significantly intense reflections: 0.1632
• Weighted residual factors for all reflections included in the refinement: 0.1769
• Goodness-of-fit parameter for all reflections included in the refinement: 1.224
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No