Information card for entry 7014964

Structure parameters

• Formula: C88 H106 Fe4 N2 O12 P4 S4
• Calculated formula: C88 H106 Fe4 N2 O12 P4 S4
• SMILES: [Fe]123([Fe]4([S]1CCN(CC[S]1[Fe]56([Fe]1([S]5CCN(CC[S]24)C(C)C)([P](C[P]6(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O])C(C)C)([P](C[P]3(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])C#[O].O1CCCC1.O1CCCC1.O1CCCC1.O1CCCC1
• 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: 37.7214 ± 0.0007 Å
• b: 13.5805 ± 0.0003 Å
• c: 21.1039 ± 0.0004 Å
• α: 90°
• β: 123.261 ± 0.0012°
• γ: 90°
• Cell volume: 9040 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0862
• Residual factor for significantly intense reflections: 0.0511
• Weighted residual factors for significantly intense reflections: 0.1119
• Weighted residual factors for all reflections included in the refinement: 0.1279
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No