Information card for entry 4128620

Structure parameters

• Formula: C146 H182 Br2.81 Cl1.19 Fe2 Mg3 N8 O13 P4
• Calculated formula: C146 H182 Br2.806 Cl1.194 Fe2 Mg3 N8 O13 P4
• Title of publication: Identification and Reactivity of Cyclometalated Iron(II) Intermediates in Triazole-Directed Iron-Catalyzed C-H Activation.
• Authors of publication: Boddie, Theresa E.; Carpenter, Stephanie H.; Baker, Tessa M.; DeMuth, Joshua C.; Cera, Gianpiero; Brennessel, William W.; Ackermann, Lutz; Neidig, Michael L.
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2019
• Journal volume: 141
• Journal issue: 31
• Pages of publication: 12338 - 12345
• a: 20.9654 ± 0.0003 Å
• b: 22.0142 ± 0.0003 Å
• c: 24.361 ± 0.0002 Å
• α: 105.257 ± 0.001°
• β: 98.223 ± 0.001°
• γ: 116.486 ± 0.001°
• Cell volume: 9256.8 ± 0.2 ų
• Cell temperature: 99.9 ± 0.5 K
• Ambient diffraction temperature: 99.9 ± 0.5 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: 0.0744
• Residual factor for significantly intense reflections: 0.0601
• Weighted residual factors for significantly intense reflections: 0.1702
• Weighted residual factors for all reflections included in the refinement: 0.1797
• Goodness-of-fit parameter for all reflections included in the refinement: 1.106
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No