Information card for entry 7044247

Structure parameters

• Formula: C40 H45 B F4 Fe Ni O P2 S2
• Calculated formula: C40 H45 B F4 Fe Ni O P2 S2
• SMILES: [Ni]12([S]3[Fe]4567([S]1CCC3)(C#[O])[c]1([c]4([c]7([c]5([c]61C)C)C)C)C)[P](c1ccccc1)(CC[P]2(c1ccccc1)c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-]
• 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: 13.869 ± 0.01 Å
• b: 18.068 ± 0.012 Å
• c: 15.881 ± 0.011 Å
• α: 90°
• β: 95.945 ± 0.008°
• γ: 90°
• Cell volume: 3958 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 9
• 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: 0.0954
• Residual factor for significantly intense reflections: 0.0462
• Weighted residual factors for significantly intense reflections: 0.0797
• Weighted residual factors for all reflections included in the refinement: 0.0993
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No