Information card for entry 4303375

Structure parameters

• Formula: C36 H40 Fe N6 P4 S2
• Calculated formula: C36 H40 Fe N6 P4 S2
• SMILES: C(=N[Fe]12([P]3(CN4CN(C3)C[P]1(C4)c1ccccc1)c1ccccc1)(N=C=S)[P]1(CN3CN(C1)C[P]2(C3)c1ccccc1)c1ccccc1)=S
• 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: 15.0527 ± 0.0009 Å
• b: 14.9361 ± 0.0009 Å
• c: 16.0794 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3615.1 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 60
• Hermann-Mauguin space group symbol: P b c n
• Hall space group symbol: -P 2n 2ab
• Residual factor for all reflections: 0.0525
• Residual factor for significantly intense reflections: 0.0343
• Weighted residual factors for significantly intense reflections: 0.0792
• Weighted residual factors for all reflections included in the refinement: 0.0868
• Goodness-of-fit parameter for all reflections included in the refinement: 1.014
• Diffraction radiation wavelength: 0.6907 Å
• Diffraction radiation type: Synchrotron
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No