Information card for entry 4068009

Structure parameters

• Formula: C34 H38 Fe N2 O S
• Calculated formula: C34 H38 Fe N2 O S
• SMILES: [Fe]12([S](c3c(N1c1c(cc(cc1C)C)C)cccc3)c1c(N2c2c(cc(cc2C)C)C)cccc1)[O]1CCCC1
• 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: 22.8143 ± 0.0017 Å
• b: 14.3274 ± 0.001 Å
• c: 9.4404 ± 0.0007 Å
• α: 90°
• β: 99.056 ± 0.002°
• γ: 90°
• Cell volume: 3047.3 ± 0.4 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• 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: 0.0801
• Residual factor for significantly intense reflections: 0.0624
• Weighted residual factors for significantly intense reflections: 0.171
• Weighted residual factors for all reflections included in the refinement: 0.1898
• Goodness-of-fit parameter for all reflections included in the refinement: 1.153
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No