Information card for entry 4089295

Structure parameters

• Formula: C27 H28 Al Cl4 N P2
• Calculated formula: C27 H28 Al Cl4 N P2
• SMILES: Cl[Al](Cl)(Cl)[Cl-].[PH+](N(P(c1ccccc1)c1ccccc1)C(C)C)(c1ccccc1)c1ccccc1
• Title of publication: Ethylene Tetramerization Catalysis: Effects of Aluminum-Induced Isomerization of PNP to PPN Ligands
• Authors of publication: Lifschitz, Alejo M.; Hirscher, Nathanael A.; Lee, Heui Beom; Buss, Joshua A.; Agapie, Theodor
• Journal of publication: Organometallics
• Year of publication: 2017
• Journal volume: 36
• Journal issue: 8
• Pages of publication: 1640
• a: 10.2494 ± 0.0005 Å
• b: 15.7035 ± 0.0008 Å
• c: 17.8108 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2866.7 ± 0.3 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 K
• Number of distinct elements: 6
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.0265
• Residual factor for significantly intense reflections: 0.0237
• Weighted residual factors for significantly intense reflections: 0.0549
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 1.063
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No