Information card for entry 4123806

Structure parameters

• Formula: C27 H37.5 Cl0.1 Fe N2 P2 S0.5 Si
• Calculated formula: C27 H37.5 Cl0.151 Fe N1.698 P2 S0.5 Si
• 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: 14.2749 ± 0.0008 Å
• b: 18.9396 ± 0.001 Å
• c: 20.7859 ± 0.0011 Å
• α: 90°
• β: 104.011 ± 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: 8
• 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: 0.1101
• Residual factor for significantly intense reflections: 0.0566
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1115
• Goodness-of-fit parameter for all reflections included in the refinement: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No