Information card for entry 1564613

Structure parameters

• Formula: C56 H46 Br4 Cl4 Fe2 N2 S2
• Calculated formula: C56 H46 Br4 Cl4 Fe2 N2 S2
• SMILES: c12cc(ccc1)c1cccc3cc4cccc(c4cc13)c1c[n](c(cc1)C)[Fe]1([S]2C)(Br)[Br][Fe]2([n]3cc(c4cccc5cc6cccc(c7cc(ccc7)[S]2C)c6cc45)ccc3C)([Br]1)Br.C(Cl)Cl.C(Cl)Cl
• Title of publication: Scaffold-based [Fe]-hydrogenase model: H₂ activation initiates Fe(0)-hydride extrusion and non-biomimetic hydride transfer.
• Authors of publication: Kerns, Spencer A.; Seo, Junhyeok; Lynch, Vincent M.; Shearer, Jason; Goralski, Sean T.; Sullivan, Eileen R.; Rose, Michael J.
• Journal of publication: Chemical science
• Year of publication: 2021
• Journal volume: 12
• Journal issue: 38
• Pages of publication: 12838 - 12846
• a: 8.769 ± 0.003 Å
• b: 11.132 ± 0.003 Å
• c: 15.368 ± 0.005 Å
• α: 95.038 ± 0.006°
• β: 102.343 ± 0.007°
• γ: 110.942 ± 0.006°
• Cell volume: 1346.3 ± 0.7 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0565
• Residual factor for significantly intense reflections: 0.0377
• Weighted residual factors for significantly intense reflections: 0.0945
• Weighted residual factors for all reflections included in the refinement: 0.1037
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No