Information card for entry 4131907

Structure parameters

• Formula: C38.52 H35.81 Cl Fe N4 O7.38
• Calculated formula: C38.524 H35.81 Cl Fe N4 O7.381
• Title of publication: Observation of Radical Rebound in a Mononuclear Nonheme Iron Model Complex.
• Authors of publication: Pangia, Thomas M.; Davies, Casey G.; Prendergast, Joshua R.; Gordon, Jesse B.; Siegler, Maxime A.; Jameson, Guy N. L.; Goldberg, David P.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2018
• Journal volume: 140
• Journal issue: 12
• Pages of publication: 4191 - 4194
• a: 10.0679 ± 0.0004 Å
• b: 12.6568 ± 0.0004 Å
• c: 15.6766 ± 0.0005 Å
• α: 98.834 ± 0.003°
• β: 106.858 ± 0.003°
• γ: 104.372 ± 0.003°
• Cell volume: 1796.31 ± 0.12 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0555
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for significantly intense reflections: 0.141
• Weighted residual factors for all reflections included in the refinement: 0.1461
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No