Information card for entry 7014963

Structure parameters

• Formula: C78 H86 Fe4 N2 O9 P4 S4
• Calculated formula: C78 H86 Fe4 N2 O9 P4 S4
• SMILES: C(#[O])[Fe]123(C#[O])[P](CC[P](c4ccccc4)(c4ccccc4)[Fe]42(C#[O])(C#[O])[S]1CCN(CC[S]1[Fe]25(C#[O])(C#[O])[P](CC[P](c6ccccc6)(c6ccccc6)[Fe]15(C#[O])(C#[O])[S]2CCN(CC[S]34)C(C)C)(c1ccccc1)c1ccccc1)C(C)C)(c1ccccc1)c1ccccc1.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: 15.5258 ± 0.0004 Å
• b: 15.5258 ± 0.0004 Å
• c: 33.505 ± 0.0008 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 8076.4 ± 0.4 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0706
• Residual factor for significantly intense reflections: 0.0487
• Weighted residual factors for significantly intense reflections: 0.1344
• Weighted residual factors for all reflections included in the refinement: 0.1466
• 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