Information card for entry 7014958

Structure parameters

• Formula: C76 H82 Cl4 Fe4 N2 O8 P4 S4
• Calculated formula: C76 H82 Cl4 Fe4 N2 O8 P4 S4
• SMILES: C(#[O])[Fe]123([P](CC[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)[S]1CCN(CC[S]4[Fe]56(C#[O])([P](CC[P]5(c5ccccc5)c5ccccc5)(c5ccccc5)c5ccccc5)[S](CCN(CC[S]3[Fe]21(C#[O])(C#[O])C#[O])C(C)C)[Fe]46(C#[O])(C#[O])C#[O])C(C)C.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: 15.7127 ± 0.0002 Å
• b: 13.9213 ± 0.0002 Å
• c: 18.6454 ± 0.0003 Å
• α: 90°
• β: 94.2687 ± 0.0007°
• γ: 90°
• Cell volume: 4067.2 ± 0.1 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: 0.0772
• Residual factor for significantly intense reflections: 0.0445
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1254
• Goodness-of-fit parameter for all reflections included in the refinement: 1.001
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No