Information card for entry 4068013

Structure parameters

• Formula: C42 H42 Fe N4 S
• Calculated formula: C42 H42 Fe N4 S
• SMILES: [Fe]1(Sc2ccccc2N1c1c(cc(cc1C)C)C)(C#[N]c1c(cccc1C)C)(C#[N]c1c(cccc1C)C)C#[N]c1c(cccc1C)C
• Title of publication: Synthesis, Structure, and Reactivity Study of Iron(II) Complexes with Bulky Bis(anilido)thioether Ligation
• Authors of publication: Xiao, Jie; Deng, Liang
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 1
• Pages of publication: 428
• a: 10.7558 ± 0.0014 Å
• b: 16.702 ± 0.002 Å
• c: 21.381 ± 0.003 Å
• α: 90°
• β: 102.326 ± 0.002°
• γ: 90°
• Cell volume: 3752.4 ± 0.8 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 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: 0.0544
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.1071
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.082
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No