Information card for entry 4342928

Structure parameters

• Formula: C29 H31 Fe N3 O2
• Calculated formula: C29 H31 Fe N3 O2
• SMILES: [Fe]12([n]3c(cccc3C(=[N]2c2c(cc(cc2C)C)C)C)C(=[N]1c1c(cc(cc1C)C)C)C)(C#[O])C#[O]
• 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: 25.7087 ± 0.0014 Å
• b: 9.9124 ± 0.0005 Å
• c: 21.3648 ± 0.0011 Å
• α: 90°
• β: 112.081 ± 0.002°
• γ: 90°
• Cell volume: 5045.2 ± 0.5 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 5
• 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: 0.0569
• Residual factor for significantly intense reflections: 0.0434
• Weighted residual factors for significantly intense reflections: 0.0999
• Weighted residual factors for all reflections included in the refinement: 0.1051
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No