Information card for entry 4346155

Structure parameters

• Formula: C32 H49 F6 Fe N4 O3 P
• Calculated formula: C32 H49 F6 Fe N4 O3 P
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2CC[NH+](C(C)C)C(C)C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O].[P](F)(F)(F)(F)(F)[F-].OC
• 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: 8.8457 ± 0.0006 Å
• b: 16.1012 ± 0.0011 Å
• c: 12.9373 ± 0.0009 Å
• α: 90°
• β: 104.384 ± 0.001°
• γ: 90°
• Cell volume: 1784.9 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 7
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0816
• Weighted residual factors for all reflections included in the refinement: 0.0824
• Goodness-of-fit parameter for all reflections included in the refinement: 1.035
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No