Information card for entry 7014960

Structure parameters

• Formula: C70 H68 Fe4 O8 P4 S4
• Calculated formula: C70 H68 Fe4 O8 P4 S4
• SMILES: [Fe]123([Fe]4([S]1CCCCC[S]1[Fe]56([Fe]1([S]5CCCCC[S]24)(C#[O])(C#[O])C#[O])([P](CC[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O])(C#[O])(C#[O])C#[O])([P](CC[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)C#[O]
• 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: 10.632 ± 0.0001 Å
• b: 17.8511 ± 0.0002 Å
• c: 20.8444 ± 0.0002 Å
• α: 110.075 ± 0.0006°
• β: 96.6827 ± 0.0006°
• γ: 106.159 ± 0.0006°
• Cell volume: 3469.12 ± 0.07 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0491
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for significantly intense reflections: 0.0749
• Weighted residual factors for all reflections included in the refinement: 0.0825
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No