Information card for entry 4316044

Structure parameters

• Formula: C26 H30 Fe4 N2 O12 S4
• Calculated formula: C26 H30 Fe4 N2 O12 S4
• SMILES: [Fe]12([Fe]3([S]1CCN(CC[S]1[Fe]4([Fe]1([S]4CCN(CC[S]23)C(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O])C(C)C)(C#[O])(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Secondary Coordination Sphere Interactions within the Biomimetic Iron Azadithiolate Complexes Related to Fe-Only Hydrogenase: Dynamic Measure of Electron Density about the Fe Sites
• Authors of publication: Yu-Chiao Liu; Ling-Kuang Tu; Tao-Hung Yen; Gene-Hsiang Lee; Shu-Ting Yang; Ming-Hsi Chiang
• Journal of publication: Inorganic Chemistry
• Year of publication: 2010
• Journal volume: 49
• Pages of publication: 6409 - 6420
• a: 21.7648 ± 0.0011 Å
• b: 10.8475 ± 0.0005 Å
• c: 16.3427 ± 0.0008 Å
• α: 90°
• β: 108.817 ± 0.001°
• γ: 90°
• Cell volume: 3652.2 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0303
• Weighted residual factors for significantly intense reflections: 0.0693
• Weighted residual factors for all reflections included in the refinement: 0.0724
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No