Information card for entry 4125211

Structure parameters

• Common name: eishl01
• Formula: C56 H80 Cl8 Fe2 N2 S8
• Calculated formula: C56 H80 Cl8 Fe2 N2 S8
• SMILES: c12c(c(ccc1Cl)Cl)S[Fe]13(S2)Sc2c([S]1[Fe]14(Sc5c(c(ccc5Cl)Cl)S1)Sc1c([S]34)c(ccc1Cl)Cl)c(ccc2Cl)Cl.[N+](CCCC)(CCCC)(CCCC)CCCC.[N+](CCCC)(CCCC)(CCCC)CCCC
• Title of publication: Catalytic Light-Driven Generation of Hydrogen from Water by Iron Dithiolene Complexes.
• Authors of publication: Lv, Hongjin; Ruberu, T Purnima A; Fleischauer, Valerie E.; Brennessel, William W.; Neidig, Michael L.; Eisenberg, Richard
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2016
• Journal volume: 138
• Journal issue: 36
• Pages of publication: 11654 - 11663
• a: 14.0308 ± 0.0012 Å
• b: 16.9507 ± 0.0014 Å
• c: 14.2666 ± 0.0012 Å
• α: 90°
• β: 103.778 ± 0.0018°
• γ: 90°
• Cell volume: 3295.4 ± 0.5 ų
• Cell temperature: 100 ± 0.5 K
• Ambient diffraction temperature: 100 ± 0.5 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0793
• Residual factor for significantly intense reflections: 0.0532
• Weighted residual factors for significantly intense reflections: 0.1338
• Weighted residual factors for all reflections included in the refinement: 0.1511
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No