Information card for entry 4340447

Structure parameters

• Formula: C23 H30 Br Fe N3
• Calculated formula: C23 H30 Br Fe N3
• SMILES: Br[Fe]12[N](=C(C)C=C(N1Cc1[n]2cccc1)C)c1c(cccc1C(C)C)C(C)C
• 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: 12.2363 ± 0.0006 Å
• b: 11.8702 ± 0.0006 Å
• c: 15.9743 ± 0.0008 Å
• α: 90°
• β: 101.925 ± 0.001°
• γ: 90°
• Cell volume: 2270.2 ± 0.2 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0382
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0727
• Weighted residual factors for all reflections included in the refinement: 0.077
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No