Information card for entry 7044573

Structure parameters

• Formula: C40 H62 Br4 Fe2 N2
• Calculated formula: C40 H62 Br4 Fe2 N2
• SMILES: [Br]1[Fe](=C2C(C)(C)CC(C)(C)N2c2c(C(C)C)cccc2C(C)C)([Br][Fe]1(=C1C(C)(C)CC(C)(C)N1c1c(C(C)C)cccc1C(C)C)Br)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: 9.2767 ± 0.0002 Å
• b: 14.531 ± 0.0004 Å
• c: 15.8281 ± 0.0004 Å
• α: 90°
• β: 90.471 ± 0.001°
• γ: 90°
• Cell volume: 2133.55 ± 0.09 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0363
• Residual factor for significantly intense reflections: 0.0323
• Weighted residual factors for significantly intense reflections: 0.0917
• Weighted residual factors for all reflections included in the refinement: 0.0936
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No