Information card for entry 4123807

Structure parameters

• Formula: C72 H75 Fe2 N4 Na O8.5 P4 S Si2
• Calculated formula: C70 H75 Fe2 N4 Na O8 P4 S Si2
• SMILES: [N](#N)[Fe]123[S]4c5c(cccc5[Si]56c7c([P]([Fe]46([N]#N)[P](c4ccccc54)(C(C)C)C(C)C)(C(C)C)C(C)C)cccc7)[Si]1(c1c([P]2(C(C)C)C(C)C)cccc1)c1ccccc1[P]3(C(C)C)C(C)C.[Na]123456([O]7CC[O]1CC[O]2CC[O]3CC7)[O]1CC[O]4CC[O]5CC[O]6CC1
• 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: 14.5315 ± 0.0005 Å
• b: 14.5632 ± 0.0006 Å
• c: 23.5306 ± 0.0009 Å
• α: 80.861 ± 0.001°
• β: 85.585 ± 0.001°
• γ: 61.516 ± 0.001°
• Cell volume: 4321.3 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.97 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: 0.1256
• Residual factor for significantly intense reflections: 0.0806
• Weighted residual factors for significantly intense reflections: 0.2463
• Weighted residual factors for all reflections included in the refinement: 0.2716
• Goodness-of-fit parameter for all reflections included in the refinement: 1.152
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No