Information card for entry 7000700

Structure parameters

• Formula: C27 H23 F3 Fe2 N O8 P S3
• Calculated formula: C27 H23 F3 Fe2 N O8 P S3
• SMILES: [Fe]12([Fe]3([S]1CCC[S]23)([P](Cc1[nH+]cccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O])(C#[O])(C#[O])C#[O].S(=O)(=O)([O-])C(F)(F)F
• 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: 10.804 ± 0.0006 Å
• b: 10.9749 ± 0.0008 Å
• c: 14.5372 ± 0.0009 Å
• α: 97.749 ± 0.004°
• β: 109.389 ± 0.003°
• γ: 94.117 ± 0.004°
• Cell volume: 1598.53 ± 0.18 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 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: 0.0656
• Residual factor for significantly intense reflections: 0.0403
• Weighted residual factors for significantly intense reflections: 0.0935
• Weighted residual factors for all reflections included in the refinement: 0.1065
• Goodness-of-fit parameter for all reflections included in the refinement: 1.027
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No