Information card for entry 7044243

Structure parameters

• Formula: C45 H47 B Cl2 F4 Fe Ni O P2 S2
• Calculated formula: C45 H47 B Cl2 F4 Fe Ni O P2 S2
• SMILES: C1CC[S]2[Fe]3456([c]7([c]6([c]5([c]4([c]37C)C)C)C)C)(C#[O])[S]1[Ni]12[P](c2c(cccc2)[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].C(Cl)Cl
• Title of publication: Synthetic [NiFe] Models with a Fluxional CO ligand
• Authors of publication: Chu, Xiaoxiao; Yu, Xin; Raje, Sakthi; Angamuthu, Raja; Ma, Jian-ping; Tung, Chen-Ho; Wang, Wenguang
• Journal of publication: Dalton Trans.
• Year of publication: 2017
• a: 12.4756 ± 0.0013 Å
• b: 13.5051 ± 0.0014 Å
• c: 14.9627 ± 0.0015 Å
• α: 75.1978 ± 0.0009°
• β: 75.7266 ± 0.0009°
• γ: 70.1808 ± 0.0009°
• Cell volume: 2257.2 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 10
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0588
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0885
• Weighted residual factors for all reflections included in the refinement: 0.0997
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No