Information card for entry 4131908

Structure parameters

• Formula: C39.38 H35.62 Cl Fe N5.38 O5.62
• Calculated formula: C39.382 H35.618 Cl Fe N5.382 O5.618
• 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: 10.112 ± 0.0003 Å
• b: 22.0629 ± 0.0006 Å
• c: 16.4935 ± 0.0004 Å
• α: 90°
• β: 104.954 ± 0.003°
• γ: 90°
• Cell volume: 3555.08 ± 0.17 ų
• Cell temperature: 110 ± 2 K
• Ambient diffraction temperature: 110 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0436
• Residual factor for significantly intense reflections: 0.0361
• Weighted residual factors for significantly intense reflections: 0.0884
• Weighted residual factors for all reflections included in the refinement: 0.0927
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No