Information card for entry 4316048

Structure parameters

• Formula: C32 H44 B2 F8 Fe4 N2 O14 S4
• Calculated formula: C32 H44 B2 F8 Fe4 N2 O14 S4
• SMILES: [B](F)(F)(F)[F-].C(#[O])[Fe]12(C#[O])(C#[O])[S]3[Fe]1(C#[O])(C#[O])(C#[O])[S]2CC[NH+](CC[S]1[Fe]2(C#[O])(C#[O])(C#[O])[S](CC[NH+](CC3)CCC)[Fe]12(C#[O])(C#[O])C#[O])CCC.O=C(C)C.[B](F)(F)(F)[F-].O=C(C)C
• 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: 7.973 ± 0.0003 Å
• b: 12.1333 ± 0.0005 Å
• c: 13.187 ± 0.0005 Å
• α: 78.783 ± 0.002°
• β: 76.187 ± 0.002°
• γ: 89.577 ± 0.002°
• Cell volume: 1214.12 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0915
• Weighted residual factors for all reflections included in the refinement: 0.0984
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No