Information card for entry 4307068

Structure parameters

• Formula: C40 H86 F12 Fe N2 O8 P6
• Calculated formula: C40 H86 F12 Fe N2 O8 P6
• SMILES: C1C[P]([Fe]2([P]1(CCCOC)CCCOC)([N]#CC)([N]#CC)[P](CC[P]2(CCCOC)CCCOC)(CCCOC)CCCOC)(CCCOC)CCCOC.[P](F)(F)(F)(F)(F)[F-].[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Coordination Chemistry of H2 and N2 in Aqueous Solution. Reactivity and Mechanistic Studies Using trans-FeII(P2)2X2-Type Complexes (P2= a Chelating, Water-Solubilizing Phosphine)
• Authors of publication: John D. Gilbertson; Nathaniel K. Szymczak; Justin L. Crossland; Warren K. Miller; David K. Lyon; Bruce M. Foxman; Joclyn Davis; David R. Tyler
• Journal of publication: Inorganic Chemistry
• Year of publication: 2007
• Journal volume: 46
• Pages of publication: 1205 - 1214
• a: 12.8015 ± 0.0013 Å
• b: 11.9842 ± 0.0012 Å
• c: 18.8456 ± 0.0019 Å
• α: 90°
• β: 106.481 ± 0.002°
• γ: 90°
• Cell volume: 2772.4 ± 0.5 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 7
• 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: 0.0737
• Residual factor for significantly intense reflections: 0.0419
• Weighted residual factors for significantly intense reflections: 0.0867
• Weighted residual factors for all reflections included in the refinement: 0.0976
• Goodness-of-fit parameter for all reflections included in the refinement: 0.987
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No