Information card for entry 7044570

Structure parameters

• Formula: C44 H72 Br2 Fe2 N2 S2
• Calculated formula: C44 H72 Br2 Fe2 N2 S2
• SMILES: C1(C(C)(CC(C)(C)N1c1c(C(C)C)cccc1C(C)C)C)=[Fe]1(Br)[S](CC)[Fe](=C2C(C)(C)CC(C)(C)N2c2c(C(C)C)cccc2C(C)C)([S]1CC)Br
• Title of publication: Synthesis and reactivity of thiolate-bridged multi-iron complexes supported by cyclic (alkyl)(amino)carbene
• Authors of publication: Zhang, Yanpeng; Mei, Tao; Yang, Dawei; Zhang, Yixin; Wang, Baomin; Qu, Jingping
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 9.202 ± 0.0007 Å
• b: 10.7924 ± 0.001 Å
• c: 12.676 ± 0.001 Å
• α: 85.581 ± 0.004°
• β: 72.995 ± 0.004°
• γ: 78.723 ± 0.004°
• Cell volume: 1180.33 ± 0.17 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0725
• Residual factor for significantly intense reflections: 0.042
• Weighted residual factors for significantly intense reflections: 0.09
• Weighted residual factors for all reflections included in the refinement: 0.0972
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No