Information card for entry 4083616

Structure parameters

• Formula: C41 H73 Fe N2 Ni P4 S2
• Calculated formula: C41 H73 Fe N2 Ni P4 S2
• SMILES: [Ni]12(N(C(=CC(=[N]1c1c(cccc1C(C)C)C(C)C)C)C)c1c(cccc1C(C)C)C(C)C)S[Fe]13([P](C)(C)CC[P]1(C)C)(S2)[P](C)(C)CC[P]3(C)C
• Title of publication: Synthesis, Reactivity, and Electronic Structure of a Bioinspired Heterobimetallic [Ni(μ-S2)Fe] Complex with Disulfur Monoradical character
• Authors of publication: Rudolph, Robert; Blom, Burgert; Yao, Shenglai; Meier, Florian; Bill, Eckhard; van Gastel, Maurice; Lindenmaier, Nils; Kaupp, Martin; Driess, Matthias
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 12
• Pages of publication: 3154
• a: 12.5396 ± 0.0003 Å
• b: 16.8728 ± 0.0005 Å
• c: 22.1196 ± 0.0007 Å
• α: 90°
• β: 92.795 ± 0.003°
• γ: 90°
• Cell volume: 4674.5 ± 0.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.0941
• Residual factor for significantly intense reflections: 0.0764
• Weighted residual factors for significantly intense reflections: 0.1474
• Weighted residual factors for all reflections included in the refinement: 0.1555
• Goodness-of-fit parameter for all reflections included in the refinement: 1.089
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No