Information card for entry 4340449

Structure parameters

• Formula: C25 H29 Fe N3 O2
• Calculated formula: C25 H29 Fe N3 O2
• SMILES: [Fe]12([N](=C(C=C([N]1=Cc1[n]2cccc1)C)C)c1c(cccc1C(C)C)C(C)C)(C#[O])C#[O]
• Title of publication: Iron and chromium complexes containing tridentate chelates based on nacnac and imino- and methyl-pyridine components: triggering C-x bond formation.
• Authors of publication: Morris, Wesley D.; Wolczanski, Peter T.; Sutter, Jörg; Meyer, Karsten; Cundari, Thomas R.; Lobkovsky, Emil B.
• Journal of publication: Inorganic chemistry
• Year of publication: 2014
• Journal volume: 53
• Journal issue: 14
• Pages of publication: 7467 - 7484
• a: 8.9026 ± 0.0005 Å
• b: 9.0638 ± 0.0006 Å
• c: 15.4509 ± 0.001 Å
• α: 90.636 ± 0.002°
• β: 103.81 ± 0.002°
• γ: 110.307 ± 0.002°
• Cell volume: 1129.41 ± 0.12 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.031
• Residual factor for significantly intense reflections: 0.0272
• Weighted residual factors for significantly intense reflections: 0.0754
• Weighted residual factors for all reflections included in the refinement: 0.0785
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No