Information card for entry 4086692

Structure parameters

• Formula: C160 H200 Fe4 N8 O8 Zn4
• Calculated formula: C160 H200 Fe4 N8 O8 Zn4
• SMILES: [Fe]123456789[c]%10([cH]4[cH]3[cH]2[cH]1%10)[N]1[Zn]2([N]([c]34[cH]%10[cH]%11[cH]%12[cH]3[Fe]3%13%14%154%10%11%12[c]4([cH]%15[cH]%14[cH]%13[cH]34)[N]3[Zn]4([N]([c]%10%11[cH]%12[Fe]%13%14%15%16%17%18%10([c]%10([cH]%16[cH]%15[cH]%14[cH]%13%10)[N]%10[Zn]%13([N]([c]%14%15[cH]%16[cH]%19[cH]%20[cH]%14[Fe]%14%21%22%23%15%16%19%20[c]%15([cH]%23[cH]%22[cH]%21[cH]%14%15)[N]%14[Zn]%15([N]([c]%165[cH]9[cH]8[cH]7[cH]6%16)=Cc5c(O%15)c(cc(c5)C(C)(C)C)C(C)(C)C)Oc5c(C=%14)cc(cc5C(C)(C)C)C(C)(C)C)=Cc5c(O%13)c(cc(c5)C(C)(C)C)C(C)(C)C)Oc5c(C=%10)cc(cc5C(C)(C)C)C(C)(C)C)[cH]%11[cH]%17[cH]%12%18)=Cc5c(O4)c(cc(c5)C(C)(C)C)C(C)(C)C)Oc4c(C=3)cc(cc4C(C)(C)C)C(C)(C)C)=Cc3c(O2)c(cc(c3)C(C)(C)C)C(C)(C)C)Oc2c(C=1)cc(cc2C(C)(C)C)C(C)(C)C
• Title of publication: Redox-Switchable Hydroelementation of a Cobalt Complex Supported by a Ferrocene-Based Ligand
• Authors of publication: Shepard, Scott M.; Diaconescu, Paula L.
• Journal of publication: Organometallics
• Year of publication: 2016
• Journal volume: 35
• Journal issue: 15
• Pages of publication: 2446
• a: 30.138 ± 0.002 Å
• b: 30.138 ± 0.002 Å
• c: 18.8213 ± 0.0015 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 17095 ± 2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 88
• Hermann-Mauguin space group symbol: I 41/a :2
• Hall space group symbol: -I 4ad
• Residual factor for all reflections: 0.0358
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.095
• Weighted residual factors for all reflections included in the refinement: 0.0975
• Goodness-of-fit parameter for all reflections included in the refinement: 1.178
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No