Information card for entry 4344624

Structure parameters

• Formula: C36 H52 F6 Fe Li N3 O7.5 P
• Calculated formula: C34 H47 F6 Fe Li N3 O7 P
• SMILES: [Fe]12([N](=C(C)c3[n]1c(ccc3)C(=[N]2CC1[O]2[Li]345([O](CC[O]3CC[O]4CC[O]5C1)CC2)[F][P](F)(F)(F)(F)F)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
• 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: 16.879 ± 0.005 Å
• b: 15.8 ± 0.005 Å
• c: 16.933 ± 0.006 Å
• α: 90°
• β: 115.586 ± 0.008°
• γ: 90°
• Cell volume: 4073 ± 2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 8
• 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: 0.1111
• Residual factor for significantly intense reflections: 0.0848
• Weighted residual factors for significantly intense reflections: 0.2366
• Weighted residual factors for all reflections included in the refinement: 0.2583
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No