Information card for entry 7044572

Structure parameters

• Formula: C40 H63 Br3 Fe4 N2 S4
• Calculated formula: C40 H63 Br3 Fe4 N2 S4
• SMILES: [Fe]12([S]3[Fe]456([Fe]78([Fe]34(Br)([S]57)[S]28)(Br)[S]16)Br)=C1N(c2c(C(C)C)cccc2C(C)C)C(C)(CC1(C)C)C.[N+]1(=CC(CC1(C)C)(C)C)c1c(cccc1C(C)C)C(C)C
• 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: 10.0062 ± 0.001 Å
• b: 16.5247 ± 0.0016 Å
• c: 15.3223 ± 0.0015 Å
• α: 90°
• β: 100.251 ± 0.003°
• γ: 90°
• Cell volume: 2493.1 ± 0.4 ų
• Cell temperature: 304 ± 2 K
• Ambient diffraction temperature: 304 ± 2 K
• Number of distinct elements: 6
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0442
• Residual factor for significantly intense reflections: 0.0337
• Weighted residual factors for significantly intense reflections: 0.0766
• Weighted residual factors for all reflections included in the refinement: 0.0797
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No