Information card for entry 7130635

Structure parameters

• Formula: C39 H67 Al Fe N3 P3
• Calculated formula: C39 H67 Al Fe N3 P3
• SMILES: [Fe]123([Al]45([H]1)([H]2)([H]3)N(C(C=C(N4c1c(cc(cc1C)C)C)C)(C)c1[n]5cc(cc1C)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: 14.604 ± 0.0002 Å
• b: 16.8168 ± 0.0002 Å
• c: 17.4073 ± 0.0002 Å
• α: 90°
• β: 99.876 ± 0.0012°
• γ: 90°
• Cell volume: 4211.75 ± 0.09 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: 0.0521
• Residual factor for significantly intense reflections: 0.0385
• Weighted residual factors for significantly intense reflections: 0.0893
• Weighted residual factors for all reflections included in the refinement: 0.0968
• Goodness-of-fit parameter for all reflections included in the refinement: 1.031
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No