Information card for entry 4333010

Structure parameters

• Formula: C42 H36 Fe4 N2 O10 P2 S4
• Calculated formula: C48 Fe4 N2 O10 P2 S4
• SMILES: [Fe]123([Fe]4([S]2CN(CCN2C[S]5[Fe]6([Fe]5([S]6C2)(C#[O])(C#[O])C#[O])([P](c2ccccc2)(CC[P]1(c1ccccc1)c1ccccc1)c1ccccc1)(C#[O])C#[O])C[S]34)(C#[O])(C#[O])C#[O])(C#[O])C#[O].CCCCCC
• 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: 11.9827 ± 0.001 Å
• b: 15.1199 ± 0.0013 Å
• c: 16.5604 ± 0.0014 Å
• α: 107.981 ± 0.001°
• β: 99.352 ± 0.001°
• γ: 112.471 ± 0.001°
• Cell volume: 2499.3 ± 0.4 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: 0.0684
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1653
• Weighted residual factors for all reflections included in the refinement: 0.1772
• 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