Information card for entry 4068015

Structure parameters

• Formula: C60 H62 Fe N4 S2
• Calculated formula: C60 H62 Fe N4 S2
• SMILES: c12c(cccc1)N(c1c(cc(cc1C)C)C)[Fe]1([S]2c2ccccc2Nc2c(C)cc(cc2C)C)N(c2c(cccc2)[S]1c1ccccc1Nc1c(cc(cc1C)C)C)c1c(cc(cc1C)C)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: 9.9455 ± 0.0012 Å
• b: 11.2972 ± 0.0014 Å
• c: 12.5726 ± 0.0016 Å
• α: 93.862 ± 0.002°
• β: 101.938 ± 0.002°
• γ: 114.463 ± 0.002°
• Cell volume: 1239.3 ± 0.3 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: 0.0549
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.1323
• Weighted residual factors for all reflections included in the refinement: 0.146
• Goodness-of-fit parameter for all reflections included in the refinement: 0.999
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No