Information card for entry 4123803

Structure parameters

• Formula: C70 H107 Fe2 N4 Na O8 P4 S Si2
• Calculated formula: C70 H107 Fe2 N4 Na O8 P4 S Si2
• SMILES: [P]1(c2c([Si]34c5cccc6c5[S]([Fe]14([N]#N)[P](c1c3cccc1)(C(C)C)C(C)C)[Fe]13([Si]6(c4ccccc4[P]3(C(C)C)C(C)C)c3c(cccc3)[P]1(C(C)C)C(C)C)[N]#N)cccc2)(C(C)C)C(C)C.C1C[O]2CC[O]3CC[O]4CC[O]1[Na]156234[O]2CC[O]6CC[O]5CC[O]1CC2
• Title of publication: Diiron Bridged-Thiolate Complexes That Bind N2 at the Fe(II)Fe(II), Fe(II)Fe(I), and Fe(I)Fe(I) Redox States.
• Authors of publication: Creutz, Sidney E.; Peters, Jonas C.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2015
• Journal volume: 137
• Journal issue: 23
• Pages of publication: 7310 - 7313
• a: 13.3999 ± 0.0006 Å
• b: 15.4526 ± 0.0007 Å
• c: 21.3794 ± 0.0009 Å
• α: 72.636 ± 0.002°
• β: 73.491 ± 0.003°
• γ: 77.74 ± 0.003°
• Cell volume: 4011.4 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 9
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0462
• Residual factor for significantly intense reflections: 0.0325
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0827
• Goodness-of-fit parameter for all reflections included in the refinement: 1.047
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No