Information card for entry 4335780

Structure parameters

• Formula: C19 H27 Cl2 Fe N2 P
• Calculated formula: C19 H27 Cl2 Fe N2 P
• SMILES: [Fe]12(Cl)(Cl)[P](Cc3[n]2c(c2[n]1cccc2)ccc3)(C(C)(C)C)C(C)(C)C
• 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: 8.1888 ± 0.0006 Å
• b: 14.619 ± 0.0011 Å
• c: 17.437 ± 0.0013 Å
• α: 90°
• β: 93.843 ± 0.004°
• γ: 90°
• Cell volume: 2082.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0584
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0836
• Weighted residual factors for all reflections included in the refinement: 0.0912
• Goodness-of-fit parameter for all reflections included in the refinement: 1.023
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No