Information card for entry 4342927

Structure parameters

• Formula: C27 H38 B F4 Fe N2 O2 P
• Calculated formula: C27 H38 B F4 Fe N2 O2 P
• SMILES: [FeH]12([P](Cc3[n]1c(ccc3)C(=[N]2c1c(cc(cc1C)C)C)C)(C(C)(C)C)C(C)(C)C)(C#[O])C#[O].[B](F)(F)(F)[F-]
• 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: 8.1946 ± 0.0016 Å
• b: 13.743 ± 0.003 Å
• c: 14.154 ± 0.003 Å
• α: 70.01 ± 0.03°
• β: 74.91 ± 0.03°
• γ: 77.01 ± 0.03°
• Cell volume: 1430 ± 0.6 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0304
• Residual factor for significantly intense reflections: 0.0287
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.0742
• Goodness-of-fit parameter for all reflections included in the refinement: 1.017
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No