Information card for entry 4340452

Structure parameters

• Formula: C42 H50 Fe N6
• Calculated formula: C42 H50 Fe N6
• SMILES: [Fe]123[N](=C(C=C(N3[C@H]([C@@H](N2C(=CC(=[N]1c1c(cccc1CC)CC)C)C)c1ncccc1)c1ncccc1)C)C)c1c(cccc1CC)CC.[Fe]123[N](=C(C=C(N3[C@@H]([C@H](N2C(=CC(=[N]1c1c(cccc1CC)CC)C)C)c1ncccc1)c1ncccc1)C)C)c1c(cccc1CC)CC
• 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: 19.624 ± 0.002 Å
• b: 11.6891 ± 0.0014 Å
• c: 16.0964 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 3692.3 ± 0.7 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• 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: 0.0914
• Residual factor for significantly intense reflections: 0.0463
• Weighted residual factors for significantly intense reflections: 0.0722
• Weighted residual factors for all reflections included in the refinement: 0.0862
• Goodness-of-fit parameter for all reflections included in the refinement: 0.996
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No