Information card for entry 4316052

Structure parameters

• Formula: C48 H84 Fe4 N2 O10 P2 S4
• Calculated formula: C48 H84 Fe4 N2 O10 P2 S4
• SMILES: C1CN(CC[S]2[Fe]3(C#[O])(C#[O])([P](CCCC)(CCCC)CCCC)[S](CCN(CC[S]4[Fe]5([P](CCCC)(CCCC)CCCC)(C#[O])(C#[O])[S]1[Fe]45(C#[O])(C#[O])C#[O])CCC)[Fe]23(C#[O])(C#[O])C#[O])CCC
• 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: 10.8266 ± 0.0003 Å
• b: 12.4979 ± 0.0004 Å
• c: 12.5366 ± 0.0004 Å
• α: 113.913 ± 0.0015°
• β: 96.2465 ± 0.0016°
• γ: 99.3751 ± 0.0014°
• Cell volume: 1500.98 ± 0.08 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0522
• Residual factor for significantly intense reflections: 0.0363
• Weighted residual factors for significantly intense reflections: 0.0948
• Weighted residual factors for all reflections included in the refinement: 0.1017
• Goodness-of-fit parameter for all reflections included in the refinement: 1.091
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No