Information card for entry 4342923

Structure parameters

• Formula: C31 H43 Br2 Fe N2 P
• Calculated formula: C31 H43 Br2 Fe N2 P
• SMILES: Br[Fe]12(Br)[P](Cc3[n]1c(ccc3)C(=[N]2c1c(cc(cc1C)C)C)C)(C(C)(C)C)C(C)(C)C.c1ccccc1
• Title of publication: How Innocent are Potentially Redox Non-Innocent Ligands? Electronic Structure and Metal Oxidation States in Iron-PNN Complexes as a Representative Case Study.
• Authors of publication: Butschke, Burkhard; Fillman, Kathlyn L.; Bendikov, Tatyana; Shimon, Linda J. W.; Diskin-Posner, Yael; Leitus, Gregory; Gorelsky, Serge I.; Neidig, Michael L.; Milstein, David
• Journal of publication: Inorganic chemistry
• Year of publication: 2015
• Journal volume: 54
• Journal issue: 10
• Pages of publication: 4909 - 4926
• a: 13.7448 ± 0.0011 Å
• b: 18.5471 ± 0.0013 Å
• c: 12.5107 ± 0.0009 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3189.3 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 33
• Hermann-Mauguin space group symbol: P n a 21
• Hall space group symbol: P 2c -2n
• Residual factor for all reflections: 0.0314
• Residual factor for significantly intense reflections: 0.027
• Weighted residual factors for significantly intense reflections: 0.0576
• Weighted residual factors for all reflections included in the refinement: 0.0587
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No