Information card for entry 7044571

Structure parameters

• Formula: C44 H72 Br2 Cl4 Fe2 N2 S2
• Calculated formula: C44 H72 Br2 Cl4 Fe2 N2 S2
• SMILES: C1(C(C)(C)CC(C)(C)N1c1c(C(C)C)cccc1C(C)C)=[Fe]1([S](C)[Fe](=C2C(C)(C)CC(C)(C)N2c2c(C(C)C)cccc2C(C)C)([S]1C)Br)Br.C(Cl)Cl.C(Cl)Cl
• 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: 10.487 ± 0.004 Å
• b: 18.279 ± 0.006 Å
• c: 28.035 ± 0.01 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5374 ± 3 ų
• Cell temperature: 300 ± 2 K
• Ambient diffraction temperature: 300 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1171
• Residual factor for significantly intense reflections: 0.0704
• Weighted residual factors for significantly intense reflections: 0.195
• Weighted residual factors for all reflections included in the refinement: 0.2143
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No