Information card for entry 4123801

Structure parameters

• Formula: C54 H75 Fe2 N4 P4 S Si2
• Calculated formula: C54 H75 Fe2 N4 P4 S Si2
• SMILES: [N](#N)[Fe]123[P](c4c(cccc4)[Si]3(c3c4[S]2[Fe]25([N]#N)[P](c6c(cccc6)[Si]5(c4ccc3)c3c([P]2(C(C)C)C(C)C)cccc3)(C(C)C)C(C)C)c2c([P]1(C(C)C)C(C)C)cccc2)(C(C)C)C(C)C
• 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: 14.2403 ± 0.0007 Å
• b: 18.9818 ± 0.0009 Å
• c: 20.7746 ± 0.0013 Å
• α: 90°
• β: 103.839 ± 0.002°
• γ: 90°
• Cell volume: 5452.5 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0726
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.106
• Weighted residual factors for all reflections included in the refinement: 0.1182
• Goodness-of-fit parameter for all reflections included in the refinement: 1.08
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No