Information card for entry 7130637

Structure parameters

• Formula: C38 H65 Al Fe N3 P3
• Calculated formula: C38 H65 Al Fe N3 P3
• SMILES: [Fe]123([Al]45N([H]1)([H]2)([H]3)(C(=CC(N4c1c(cc(cc1C)C)C)(C)Cc1[n]5cccc1)C)c1c(cc(cc1C)C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C
• Title of publication: Diverse Reactivity of an Iron–Aluminium Complex with Substituted Pyridines
• Authors of publication: Gorgas, Nikolaus; White, Andrew J. P.; Crimmin, Mark Richard
• Journal of publication: Chemical Communications
• Year of publication: 2022
• a: 12.84139 ± 0.00014 Å
• b: 18.42462 ± 0.00019 Å
• c: 17.8629 ± 0.0002 Å
• α: 90°
• β: 102.324 ± 0.0011°
• γ: 90°
• Cell volume: 4128.94 ± 0.08 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 6
• 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: 0.0442
• Residual factor for significantly intense reflections: 0.035
• Weighted residual factors for significantly intense reflections: 0.086
• Weighted residual factors for all reflections included in the refinement: 0.0933
• Goodness-of-fit parameter for all reflections included in the refinement: 1.022
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No