Information card for entry 4335781

Structure parameters

• Formula: C21 H30 Br2 Fe N3 P
• Calculated formula: C21 H30 Br2 Fe N3 P
• SMILES: Br[Fe]12(Br)[P](Cc3[n]2c(c2[n]1cccc2)ccc3)(C(C)(C)C)C(C)(C)C.N#CC
• 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: 8.6815 ± 0.0003 Å
• b: 10.273 ± 0.0004 Å
• c: 13.7241 ± 0.0005 Å
• α: 81.688 ± 0.002°
• β: 87.376 ± 0.002°
• γ: 85.02 ± 0.002°
• Cell volume: 1205.87 ± 0.08 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0287
• Residual factor for significantly intense reflections: 0.0232
• Weighted residual factors for significantly intense reflections: 0.0588
• Weighted residual factors for all reflections included in the refinement: 0.0607
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No