Information card for entry 4326680

Structure parameters

• Formula: C24 H21 Fe3 O3 P
• Calculated formula: C24 H21 Fe3 O3 P
• SMILES: [Fe]123456([Fe]789%10%11%12([Fe]%13%14%15%16([P]17c1ccccc1)(C#[O])([cH]1[cH]%13[cH]%14[cH]%15[cH]%161)[H]%12)(C2=O)[cH]1[cH]8[cH]9[cH]%10[cH]%111)(C#[O])[cH]1[cH]6[cH]5[cH]4[cH]31
• 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: 8.6127 ± 0.0003 Å
• b: 9.3554 ± 0.0003 Å
• c: 14.2511 ± 0.0004 Å
• α: 78.704 ± 0.002°
• β: 75.595 ± 0.002°
• γ: 73.497 ± 0.002°
• Cell volume: 1056.63 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0232
• Residual factor for significantly intense reflections: 0.0218
• Weighted residual factors for significantly intense reflections: 0.0553
• Weighted residual factors for all reflections included in the refinement: 0.0561
• Goodness-of-fit parameter for all reflections included in the refinement: 1.114
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No