Information card for entry 7014959

Structure parameters

• Formula: C52 H58 Cl4 Fe4 N2 O10 P2 S4
• Calculated formula: C52 H58 Cl4 Fe4 N2 O10 P2 S4
• SMILES: [Fe]123([Fe]4([S]1CCN(CC[S]1[Fe]5([Fe]1([S]5CCN(CC[S]24)C(C)C)(C#[O])(C#[O])C#[O])([P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])C(C)C)(C#[O])(C#[O])C#[O])(C#[O])C#[O].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: 13.288 ± 0.0006 Å
• b: 21.5592 ± 0.0009 Å
• c: 21.8668 ± 0.0009 Å
• α: 90°
• β: 102.76 ± 0.001°
• γ: 90°
• Cell volume: 6109.7 ± 0.5 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• 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: 0.0722
• Residual factor for significantly intense reflections: 0.0557
• Weighted residual factors for significantly intense reflections: 0.1287
• Weighted residual factors for all reflections included in the refinement: 0.138
• Goodness-of-fit parameter for all reflections included in the refinement: 1.068
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No