Information card for entry 4303373

Structure parameters

• Formula: C34 H44 Fe N4 O6 P4 S
• Calculated formula: C34 H44 Fe N4 O6 P4 S
• SMILES: c1c([P]23CN4C[P]([Fe]562(OS(=O)(=O)O6)[P]2(c6ccccc6)CN6CN(C2)C[P]5(C6)c2ccccc2)(CN(C3)C4)c2ccccc2)cccc1.O.O
• Title of publication: Synthesis, Characterization, and Electrochemistry of a Series of Iron(II) Complexes Containing Self-Assembled 1,5-Diaza-3,7-diphosphabicyclo[3.3.1]nonane Ligands
• Authors of publication: Andrew D. Burrows; Ross W. Harrington; Andrew S. Kirk; Mary F. Mahon; Frank Marken; John E. Warren; Michael K. Whittlesey
• Journal of publication: Inorganic Chemistry
• Year of publication: 2009
• Journal volume: 48
• Pages of publication: 9924 - 9935
• a: 15.422 ± 0.003 Å
• b: 9.5514 ± 0.0018 Å
• c: 24.333 ± 0.005 Å
• α: 90°
• β: 100.469 ± 0.002°
• γ: 90°
• Cell volume: 3524.6 ± 1.2 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• 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: 0.1067
• Residual factor for significantly intense reflections: 0.0525
• Weighted residual factors for significantly intense reflections: 0.113
• Weighted residual factors for all reflections included in the refinement: 0.1327
• Goodness-of-fit parameter for all reflections included in the refinement: 0.977
• Diffraction radiation wavelength: 0.6904 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No