Information card for entry 4346159

Structure parameters

• Formula: C30.25 H48 Cl2 F6 Fe N4 P
• Calculated formula: C29 H45 Cl2 F6 Fe N4 P
• SMILES: [Fe]12(Cl)(Cl)[n]3c(C(C)=[N]2CC[NH+](C(C)C)C(C)C)cccc3C(=[N]1c1c(C(C)C)cccc1C(C)C)C.[P](F)(F)(F)(F)(F)[F-]
• Title of publication: Probing the Protonation State and the Redox-Active Sites of Pendant Base Iron(II) and Zinc(II) Pyridinediimine Complexes.
• Authors of publication: Delgado, Mayra; Sommer, Samantha K.; Swanson, Seth P.; Berger, Robert F.; Seda, Takele; Zakharov, Lev N.; Gilbertson, John D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 15
• Pages of publication: 7239 - 7248
• a: 9.442 ± 0.002 Å
• b: 13.84 ± 0.003 Å
• c: 27.705 ± 0.006 Å
• α: 90°
• β: 91.521 ± 0.004°
• γ: 90°
• Cell volume: 3619.1 ± 1.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.1395
• Residual factor for significantly intense reflections: 0.0986
• Weighted residual factors for significantly intense reflections: 0.2331
• Weighted residual factors for all reflections included in the refinement: 0.248
• Goodness-of-fit parameter for all reflections included in the refinement: 1.116
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No