Information card for entry 4073771

Structure parameters

• Formula: C28 H45.5 Al2 N2.5 O
• Calculated formula: C28 H45.5 Al2 N2.5 O
• SMILES: [Al]12([n]3c(cccc3C([O]1[Al](C)(C)C)(C)C)C(=[N]2c1c(cccc1C(C)C)C(C)C)C)(C)C.N#CC
• Title of publication: Aluminum Alkyl-Mediated Route to NovelN,N,O-Chelates for Five-Coordinate Iron(II) Chloride Complexes: Synthesis, Structures, and Ethylene Polymerization Studies
• Authors of publication: Gibson, Vernon C.; Redshaw, Carl; Solan, Gregory A.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Organometallics
• Year of publication: 2007
• Journal volume: 26
• Journal issue: 20
• Pages of publication: 5119
• a: 15.5098 ± 0.0009 Å
• b: 17.722 ± 0.002 Å
• c: 22.2233 ± 0.0009 Å
• α: 90°
• β: 99.838 ± 0.004°
• γ: 90°
• Cell volume: 6018.6 ± 0.8 ų
• Cell temperature: 183 ± 2 K
• Ambient diffraction temperature: 183 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1296
• Residual factor for significantly intense reflections: 0.0652
• Weighted residual factors for all reflections: 0.1637
• Weighted residual factors for significantly intense reflections: 0.132
• Goodness-of-fit parameter for all reflections: 1.035
• Goodness-of-fit parameter for significantly intense reflections: 1.133
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No