Information card for entry 7000991

Structure parameters

• Formula: C32 H19 F7 Fe2 N O5 P S2
• Calculated formula: C32 H19 F7 Fe2 N O5 P S2
• SMILES: [Fe]12([Fe]3([S]1CN(C[S]23)c1c(F)c(F)c(c(F)c1F)C(F)(F)F)(C#[O])(C#[O])C#[O])([P](c1ccccc1)(c1ccccc1)c1ccccc1)(C#[O])C#[O]
• Title of publication: Fluorophenyl-substituted Fe-only hydrogenases active site ADT models: different electrocatalytic process for proton reduction in HOAc and HBF4/Et2O
• Authors of publication: Wang, Wen-Guang; Wang, Hong-Yan; Si, Gang; Tung, Chen-Ho; Wu, Li-Zhu
• Journal of publication: Dalton Transactions
• Year of publication: 2009
• Journal issue: 15
• Pages of publication: 2712 - 2720
• a: 9.2202 ± 0.0008 Å
• b: 10.2088 ± 0.001 Å
• c: 17.6686 ± 0.0016 Å
• α: 100.153 ± 0.003°
• β: 97.735 ± 0.004°
• γ: 90.871 ± 0.002°
• Cell volume: 1620.9 ± 0.3 ų
• Cell temperature: 113 ± 2 K
• Ambient diffraction temperature: 113 ± 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: 0.0383
• Residual factor for significantly intense reflections: 0.0294
• Weighted residual factors for significantly intense reflections: 0.0681
• Weighted residual factors for all reflections included in the refinement: 0.0715
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.7107 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No