Information card for entry 4344623

Structure parameters

• Formula: C35 H48 Cl2 F6 Fe N3 Na O7 P
• Calculated formula: C35 H48 Cl2 F6 Fe N3 Na O7 P
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2CC1[O]2[Na]3456([F][P]([F]6)(F)(F)(F)F)[O](C1)CC[O]3CC[O]4CC[O]5CC2)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O].C(Cl)Cl
• Title of publication: Pyridinediimine Iron Complexes with Pendant Redox-Inactive Metals Located in the Secondary Coordination Sphere.
• Authors of publication: Delgado, Mayra; Ziegler, Joshua M.; Seda, Takele; Zakharov, Lev N.; Gilbertson, John D.
• Journal of publication: Inorganic chemistry
• Year of publication: 2016
• Journal volume: 55
• Journal issue: 2
• Pages of publication: 555 - 557
• a: 18.4136 ± 0.0013 Å
• b: 13.6524 ± 0.0009 Å
• c: 16.8854 ± 0.0012 Å
• α: 90°
• β: 91.165 ± 0.002°
• γ: 90°
• Cell volume: 4243.9 ± 0.5 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 9
• 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: 0.1045
• Residual factor for significantly intense reflections: 0.0653
• Weighted residual factors for significantly intense reflections: 0.167
• Weighted residual factors for all reflections included in the refinement: 0.2048
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No