Information card for entry 8106774

Structure parameters

• Formula: C20 H20 Cl Fe N2 O2
• Calculated formula: C20 H20 Cl Fe N2 O2
• SMILES: [Fe]123(Cl)Oc4c(C=[N]3[C@H]3[C@H]([N]2=Cc2c(O1)cccc2)CCCC3)cccc4
• Title of publication: Crystal structure of chlorido(2,2′-((1E,1′E)-(((1R,2R)-cyclohexane-1,2-diyl)bis(azanylylidene))bis(methylylidene))diphenolato-κ 4 N,N′,O,O′)iron(III), C20H20ClFeN2O2
• Authors of publication: Chen, Xia; Xue, Chongchong; Zhang, Daopeng
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2016
• Journal volume: 231
• Journal issue: 1
• Pages of publication: 25 - 27
• a: 8.7346 ± 0.0003 Å
• b: 15.2594 ± 0.0005 Å
• c: 13.9586 ± 0.0006 Å
• α: 90°
• β: 93.445 ± 0.003°
• γ: 90°
• Cell volume: 1857.11 ± 0.12 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0545
• Residual factor for significantly intense reflections: 0.0425
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No