Information card for entry 1517002

Structure parameters

• Formula: C42 H38 Fe N4
• Calculated formula: C42 H38 Fe N4
• SMILES: [Fe]12(N(C(=Cc3[n]1cccc3)c1ccccc1)c1c(cccc1C)C)N(C(=Cc1[n]2cccc1)c1ccccc1)c1c(cccc1C)C
• Title of publication: Structurally diverse pyridyl or quinolyl enolato/enamido metal complexes of Li, Zr, Fe, Co, Ni, Cu and Zn
• Authors of publication: Markus Graser; Holger Kopacka; Klaus Wurst; Thomas Muller; Benno Bildstein
• Journal of publication: Inorganica Chimica Acta
• Year of publication: 2013
• Journal volume: 401
• Pages of publication: 38 - 49
• a: 10.2774 ± 0.0001 Å
• b: 16.3353 ± 0.0002 Å
• c: 20.2966 ± 0.0003 Å
• α: 90°
• β: 92.231 ± 0.001°
• γ: 90°
• Cell volume: 3404.9 ± 0.07 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 4
• 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: 0.0363
• Residual factor for significantly intense reflections: 0.031
• Weighted residual factors for significantly intense reflections: 0.0793
• Weighted residual factors for all reflections included in the refinement: 0.0818
• 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