Information card for entry 7130638

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)[C@H](c1[n]5cccc1)C)c1c(cc(cc1C)C)C)([P](C)(C)C)([P](C)(C)C)[P](C)(C)C.[Fe]123([Al]45([H]1)([H]2)([H]3)N([C@@](C=C(N4c1c(cc(cc1C)C)C)C)(C)[C@@H](c1[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: 12.86606 ± 0.00017 Å
• b: 18.343 ± 0.0002 Å
• c: 18.3536 ± 0.0003 Å
• α: 90°
• β: 103.061 ± 0.0014°
• γ: 90°
• Cell volume: 4219.43 ± 0.1 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: 0.06
• Residual factor for significantly intense reflections: 0.046
• Weighted residual factors for significantly intense reflections: 0.1127
• Weighted residual factors for all reflections included in the refinement: 0.1265
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No