Information card for entry 4333011

Structure parameters

• Formula: C60 H52 Fe8 N4 O24 P2 S8
• Calculated formula: C60 Fe8 N4 O24 P2 S8
• SMILES: C(#[O])[Fe]12([S]3[Fe]1(C#[O])(C#[O])([P](c1ccccc1)(c1ccccc1)CC[P](c1ccccc1)(c1ccccc1)[Fe]14(C#[O])(C#[O])[S]5CN(C[S]1[Fe]45(C#[O])(C#[O])C#[O])CCN1C[S]4[Fe]5(C#[O])(C#[O])(C#[O])[S](C1)[Fe]45(C#[O])(C#[O])C#[O])[S]2CN(C3)CCN1C[S]2[Fe]3(C#[O])(C#[O])(C#[O])[S](C1)[Fe]23(C#[O])(C#[O])C#[O])(C#[O])C#[O].O.O
• Title of publication: Bidentate Phosphine Ligand Based Fe2S2-Containing Macromolecules: Synthesis, Characterization, and Catalytic Electrochemical Hydrogen Production
• Authors of publication: Gao, Weiming; Liu, Jianhui; Åkermark, Björn; Sun, Licheng
• Journal of publication: Inorganic Chemistry
• Year of publication: 2006
• Journal volume: 45
• Journal issue: 23
• Pages of publication: 9169 - 9171
• a: 10.462 ± 0.006 Å
• b: 10.834 ± 0.006 Å
• c: 19.288 ± 0.01 Å
• α: 102.468 ± 0.007°
• β: 94.613 ± 0.007°
• γ: 108.869 ± 0.007°
• Cell volume: 1993 ± 1.9 ų
• Cell temperature: 273 ± 2 K
• Ambient diffraction temperature: 273 ± 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: 0.0934
• Residual factor for significantly intense reflections: 0.0614
• Weighted residual factors for significantly intense reflections: 0.1909
• Weighted residual factors for all reflections included in the refinement: 0.215
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No