Information card for entry 4089294

Structure parameters

• Formula: C30 H36 Al2 Cl3 N P2
• Calculated formula: C30 H36 Al2 Cl3 N P2
• SMILES: [Cl]([Al](Cl)(Cl)C)[Al]1([P](N([P]1(c1ccccc1)c1ccccc1)C(C)C)(c1ccccc1)c1ccccc1)(C)C
• 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: 10.5133 ± 0.0004 Å
• b: 12.723 ± 0.0005 Å
• c: 13.7659 ± 0.0006 Å
• α: 64.195 ± 0.001°
• β: 80.712 ± 0.001°
• γ: 80.812 ± 0.001°
• Cell volume: 1627.68 ± 0.11 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100.01 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0485
• Residual factor for significantly intense reflections: 0.0394
• Weighted residual factors for significantly intense reflections: 0.1096
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.069
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No