Information card for entry 1516847

Structure parameters

• Formula: C36 H30 Fe4 O5.5 P
• Calculated formula: C36 H29 Fe4 O5.5 P
• SMILES: [C]12([Fe]3456789%10([C]%11([Fe]%12%13%14%15%16%1718([C]1([Fe]8%18%19%20%2129%16([C]3([Fe]239%16%10%11%171%21[cH]1[cH]2[cH]3[cH]9[cH]%161)=O)[cH]1[cH]8[cH]%18[cH]%19[cH]%201)=O)[cH]1[cH]%12[cH]%13[cH]%14[cH]%151)=O)[c]1([cH]7[cH]6[cH]5[cH]41)P(=O)(c1ccccc1)c1ccccc1)=O.O
• Title of publication: Synthesis and characterization of phosphonium and phosphine oxide linked to a tetrairon cluster
• Authors of publication: Huei-Fang Dai; Wen-Yann Yeh
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 399
• Pages of publication: 50 - 54
• a: 41.6718 ± 0.0009 Å
• b: 9.4075 ± 0.0002 Å
• c: 15.6428 ± 0.0004 Å
• α: 90°
• β: 93.607 ± 0.001°
• γ: 90°
• Cell volume: 6120.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• 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: 0.0591
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for significantly intense reflections: 0.1152
• Weighted residual factors for all reflections included in the refinement: 0.1329
• Goodness-of-fit parameter for all reflections included in the refinement: 1.111
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No