Information card for entry 7044244

Structure parameters

• Formula: C44 H42 B2 F8 Fe Ni O P2 S2
• Calculated formula: C44 H45 B2 F8 Fe Ni O P2 S2
• SMILES: c12c(cccc1)[P](c1ccccc1)(c1ccccc1)[Ni]13([Fe]45678([c]9([c]4(C)[c]5(C)[c]6([c]79C)C)C)(C#[O])[S]1CCC[S]38)[P]2(c1ccccc1)c1ccccc1.[B](F)(F)(F)[F-].[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: 10.9924 ± 0.0004 Å
• b: 15.2087 ± 0.0004 Å
• c: 28.0744 ± 0.0012 Å
• α: 90°
• β: 94.973 ± 0.004°
• γ: 90°
• Cell volume: 4675.8 ± 0.3 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1724
• Residual factor for significantly intense reflections: 0.1362
• Weighted residual factors for significantly intense reflections: 0.3272
• Weighted residual factors for all reflections included in the refinement: 0.3509
• Goodness-of-fit parameter for all reflections included in the refinement: 1.066
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No