Information card for entry 7044246

Structure parameters

• Formula: C44 H45 B F4 Fe Ni O P2 S2
• Calculated formula: C44 H45 B F4 Fe Ni O P2 S2
• SMILES: C1C[S]2[Fe]34567(C#[O])([c]8([c]6(C)[c]5(C)[c]4([c]38C)C)C)[Ni]32([P](c2ccccc2)(c2ccccc2)c2ccccc2[P]3(c2ccccc2)c2ccccc2)[S]7C1.[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: 15.394 ± 0.003 Å
• b: 13.1 ± 0.002 Å
• c: 25.93 ± 0.004 Å
• α: 90°
• β: 106.322 ± 0.002°
• γ: 90°
• Cell volume: 5018.3 ± 1.5 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/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.1136
• Residual factor for significantly intense reflections: 0.0702
• Weighted residual factors for significantly intense reflections: 0.1759
• Weighted residual factors for all reflections included in the refinement: 0.1948
• Goodness-of-fit parameter for all reflections included in the refinement: 0.993
• Diffraction radiation wavelength: 0.71 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No