Information card for entry 4089293

Structure parameters

• Formula: C31.82 H29.47 Al Cl2.18 N P2
• Calculated formula: C31.824 H29.472 Al Cl2.176 N P2
• 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: 11.6158 ± 0.0008 Å
• b: 11.8725 ± 0.001 Å
• c: 12.0068 ± 0.0011 Å
• α: 94.734 ± 0.005°
• β: 100.951 ± 0.005°
• γ: 110.634 ± 0.005°
• Cell volume: 1501.1 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 99.99 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: 0.1405
• Residual factor for significantly intense reflections: 0.0708
• Weighted residual factors for significantly intense reflections: 0.1878
• Weighted residual factors for all reflections included in the refinement: 0.2275
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No