Information card for entry 4128618

Structure parameters

• Common name: neiti17
• Formula: C108 H104 Br0.55 Cl1.45 Fe2 Mg N8 O4 P4
• Calculated formula: C108 H104 Br0.554 Cl1.446 Fe2 Mg N8 O4 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: 30.2467 ± 0.0004 Å
• b: 30.2467 ± 0.0004 Å
• c: 40.3458 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 36910.9 ± 1.1 ų
• Cell temperature: 100.01 ± 0.1 K
• Ambient diffraction temperature: 100.01 ± 0.1 K
• Number of distinct elements: 9
• Space group number: 92
• Hermann-Mauguin space group symbol: P 41 21 2
• Hall space group symbol: P 4abw 2nw
• Residual factor for all reflections: 0.0925
• Residual factor for significantly intense reflections: 0.0587
• Weighted residual factors for significantly intense reflections: 0.15
• Weighted residual factors for all reflections included in the refinement: 0.1745
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No