Information card for entry 4068012

Structure parameters

• Formula: C57 H57 Fe N5 S
• Calculated formula: C57 H57 Fe N5 S
• SMILES: [Fe]12(N(c3c(cc(cc3C)C)C)c3ccccc3[S]2c2ccccc2N1c1c(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: 10.8768 ± 0.0011 Å
• b: 12.2257 ± 0.0013 Å
• c: 19.093 ± 0.002 Å
• α: 82.156 ± 0.002°
• β: 73.616 ± 0.002°
• γ: 74.264 ± 0.002°
• Cell volume: 2339.6 ± 0.4 ų
• Cell temperature: 133 ± 2 K
• Ambient diffraction temperature: 133 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0581
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1276
• Weighted residual factors for all reflections included in the refinement: 0.1398
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No