Information card for entry 7000699

Structure parameters

• Formula: C26 H22 Fe2 N O5 P S2
• Calculated formula: C26 H22 Fe2 N O5 P S2
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)([P](Cc1ncccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Structures, protonation, and electrochemical properties of diiron dithiolate complexes containing pyridyl-phosphine ligands
• Authors of publication: Li, Ping; Wang, Mei; Chen, Lin; Liu, Jihong; Zhao, Zhenbo; Sun, Licheng
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 11
• Pages of publication: 1919 - 1926
• a: 9.0353 ± 0.0013 Å
• b: 12.3801 ± 0.0018 Å
• c: 12.7353 ± 0.0019 Å
• α: 97.723 ± 0.002°
• β: 108.443 ± 0.002°
• γ: 91.284 ± 0.002°
• Cell volume: 1335.9 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0389
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.075
• Weighted residual factors for all reflections included in the refinement: 0.0804
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No