Information card for entry 4335784

Structure parameters

• Formula: C94 H79 Br8 Fe4 N9 P4
• Calculated formula: C94 H79 Br8 Fe4 N9 P4
• Title of publication: Synthesis, Structures, and Dearomatization by Deprotonation of Iron Complexes Featuring Bipyridine-based PNN Pincer Ligands
• Authors of publication: Thomas Zell; Robert Langer; Mark A. Iron; Leonid Konstantinovski; Linda J. W. Shimon; Yael Diskin-Posner; Gregory Leitus; Ekambaram Balaraman; Yehoshoa Ben-David; David Milstein
• Journal of publication: Inorganic Chemistry
• Year of publication: 2013
• Journal volume: 52
• Pages of publication: 9636 - 9649
• a: 12.674 ± 0.003 Å
• b: 24.218 ± 0.005 Å
• c: 16.214 ± 0.003 Å
• α: 90°
• β: 108.19 ± 0.03°
• γ: 90°
• Cell volume: 4728 ± 1.9 ų
• Cell temperature: 120 ± 2 K
• Ambient diffraction temperature: 120 ± 2 K
• Number of distinct elements: 6
• Space group number: 9
• Hermann-Mauguin space group symbol: C 1 c 1
• Hall space group symbol: C -2yc
• Residual factor for all reflections: 0.0592
• Residual factor for significantly intense reflections: 0.0536
• Weighted residual factors for significantly intense reflections: 0.1558
• Weighted residual factors for all reflections included in the refinement: 0.1587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.073
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No