Information card for entry 4326682

Structure parameters

• Formula: C24 H21 Fe3 O3 P
• Calculated formula: C24 H21 Fe3 O3 P
• SMILES: [Fe]12345678([Fe]9%10%11%12%13%14([Fe]%15%16%17%181([PH]9c1ccccc1)(C3=O)([C]4%10=O)[cH]1[cH]%15[cH]%16[cH]%17[cH]%181)(C2=O)[cH]1[cH]%11[cH]%12[cH]%13[cH]%141)[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: 28.5917 ± 0.0019 Å
• b: 7.7225 ± 0.0005 Å
• c: 18.4284 ± 0.0013 Å
• α: 90°
• β: 91.669 ± 0.002°
• γ: 90°
• Cell volume: 4067.3 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0685
• Residual factor for significantly intense reflections: 0.0397
• Weighted residual factors for significantly intense reflections: 0.0821
• Weighted residual factors for all reflections included in the refinement: 0.0935
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No