Information card for entry 4326681

Structure parameters

• Formula: C23 H20 Fe3 O2 P
• Calculated formula: C23 H20 Fe3 O2 P
• SMILES: [Fe]12345678([Fe]9%10%11%12%13([Fe]%14%15%16%171([P]29c1ccccc1)(C3=O)[cH]1[cH]%14[cH]%15[cH]%16[cH]%171)(C4=O)[cH]1[cH]%10[cH]%11[cH]%12[cH]%131)[cH]1[cH]5[cH]6[cH]7[cH]81
• Title of publication: Synthesis and Decarbonylation Reactions of the Triiron Phosphinidene Complex [Fe3Cp3(μ-H)(μ3-PPh)(CO)4]: Easy Cleavage and Formation of P-H and Fe-Fe Bonds
• Authors of publication: Celedonio M. Alvarez; M. Angeles Alvarez; M. Esther García; Rocío González; Alberto Ramos; Miguel A. Ruiz
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 10937 - 10948
• a: 30.132 ± 0.0008 Å
• b: 9.3911 ± 0.0002 Å
• c: 14.1378 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4000.61 ± 0.18 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0953
• Residual factor for significantly intense reflections: 0.0861
• Weighted residual factors for significantly intense reflections: 0.2122
• Weighted residual factors for all reflections included in the refinement: 0.2237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.093
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No