Information card for entry 4340451

Structure parameters

• Formula: C52 H64 Cl2 Fe2 N6
• Calculated formula: C52 H64 Cl2 Fe2 N6
• SMILES: [Fe@]12(Cl)[N](=C(C)C=C(N1[C@@H](c1[n]2cccc1)[C@H]1N2[Fe@](Cl)([N](=C(C=C2C)C)c2c(cccc2C(C)C)C(C)C)[n]2ccccc12)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1.[Fe@@]12(Cl)[N](=C(C)C=C(N1[C@H](c1[n]2cccc1)[C@@H]1N2[Fe@@](Cl)([N](=C(C=C2C)C)c2c(cccc2C(C)C)C(C)C)[n]2ccccc12)C)c1c(cccc1C(C)C)C(C)C.c1ccccc1
• 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: 19.371 ± 0.007 Å
• b: 17.597 ± 0.006 Å
• c: 16.506 ± 0.006 Å
• α: 90°
• β: 102.446 ± 0.008°
• γ: 90°
• Cell volume: 5494 ± 3 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: 0.0618
• Residual factor for significantly intense reflections: 0.0391
• Weighted residual factors for significantly intense reflections: 0.0896
• Weighted residual factors for all reflections included in the refinement: 0.0969
• Goodness-of-fit parameter for all reflections included in the refinement: 1.002
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No