Information card for entry 4064808

Structure parameters

• Formula: C51 H43 B Cl2 Cu F4 Fe4 N O4 P2
• Calculated formula: C51 H43 B Cl2 Cu F4 Fe4 N O4 P2
• SMILES: [B](F)(F)(F)[F-].[C]123[Fe]456789%10%11([C]%12([Fe]%13%14%15%16%17%18%199([C]4([Fe]49%20%21%22%232%11%19[C]%13([Fe]2%11%13%191%10%12%18%23[cH]1[cH]2[c]%11([cH]%13[cH]%191)[P](c1ccccc1)(c1ccccc1)[Cu]([N]#CC)([O]=3)[P]([c]1%20[cH]%21[cH]%22[cH]4[cH]91)(c1ccccc1)c1ccccc1)=O)=O)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)=O)[cH]1[cH]8[cH]7[cH]6[cH]51.C(Cl)Cl
• Title of publication: Tetrairon Cluster Cp2Fe4(CO)4(C5H4PPh2)2As Flexible Hemilabile Tridentate Ligand
• Authors of publication: Dai, Huei-Fang; Chen, Chia-Hsiang; Yeh, Wen-Yann
• Journal of publication: Organometallics
• Year of publication: 2011
• Journal volume: 30
• Journal issue: 12
• Pages of publication: 3438
• a: 14.3054 ± 0.0006 Å
• b: 14.4889 ± 0.0006 Å
• c: 14.808 ± 0.0006 Å
• α: 65.174 ± 0.002°
• β: 86.211 ± 0.003°
• γ: 71.206 ± 0.002°
• Cell volume: 2628.5 ± 0.2 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.1638
• Residual factor for significantly intense reflections: 0.0779
• Weighted residual factors for significantly intense reflections: 0.1426
• Weighted residual factors for all reflections included in the refinement: 0.1636
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No