Information card for entry 7014961

Structure parameters

• Formula: C90 H108 Cl8 F6 Fe4 N2 O14 P4 S4
• Calculated formula: C90 H108 Cl8 F6 Fe4 N2 O14 P4 S4
• SMILES: C(#[O])[Fe]12([Fe]34(C#[O])([P](CC[P]3(c3ccccc3)c3ccccc3)(c3ccccc3)c3ccccc3)[S]1CC[NH+](CC[S]1[Fe]3(C#[O])(C#[O])(C#[O])[S](CC[NH+](CC[S]24)C(C)C)[Fe]213(C#[O])[P](CC[P]2(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C(C)C)(C#[O])C#[O].FC(F)(F)C(=O)[O].O(CC)CC.C(Cl)Cl.C(Cl)Cl.FC(F)(F)C(=O)[O].O(CC)CC.C(Cl)Cl.C(Cl)Cl
• Title of publication: Influences on the rotated structure of diiron dithiolate complexes: electronic asymmetry vs. secondary coordination sphere interaction
• Authors of publication: Liu, Yu-Chiao; Tu, Ling-Kuang; Yen, Tao-Hung; Lee, Gene-Hsiang; Chiang, Ming-Hsi
• Journal of publication: Dalton Transactions
• Year of publication: 2011
• Journal volume: 40
• Journal issue: 11
• Pages of publication: 2528
• a: 17.133 ± 0.003 Å
• b: 13.281 ± 0.002 Å
• c: 23.904 ± 0.004 Å
• α: 90°
• β: 107.252 ± 0.008°
• γ: 90°
• Cell volume: 5194.5 ± 1.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 9
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1806
• Residual factor for significantly intense reflections: 0.092
• Weighted residual factors for significantly intense reflections: 0.2289
• Weighted residual factors for all reflections included in the refinement: 0.2928
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No