Information card for entry 4072065

Structure parameters

• Formula: C41 H78 Al3 Cr N4 P2
• Calculated formula: C41 H78 Al3 Cr N4 P2
• SMILES: [Cr]12([P]3(N(c4c(cccc4C(C)C)C(C)C)[Al]([N]23C(C)(C)C)(C)C)C)C[Al]2(N(c3c(cccc3C(C)C)C(C)C)[P]([N]12C(C)(C)C)([Al](C)(C)C)C)C
• Title of publication: Preparation and Characterization of a Switchable Single-Component Chromium Trimerization Catalyst
• Authors of publication: Albahily, Khalid; Al-Baldawi, Danya; Gambarotta, Sandro; Duchateau, Robbert; Koç, Ece; Burchell, Tara J.
• Journal of publication: Organometallics
• Year of publication: 2008
• Journal volume: 27
• Journal issue: 21
• Pages of publication: 5708
• a: 18.9199 ± 0.0016 Å
• b: 14.762 ± 0.0012 Å
• c: 18.1352 ± 0.0015 Å
• α: 90°
• β: 102.767 ± 0.001°
• γ: 90°
• Cell volume: 4939.9 ± 0.7 ų
• Cell temperature: 201 ± 2 K
• Ambient diffraction temperature: 201 ± 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: 0.1579
• Residual factor for significantly intense reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.1383
• Weighted residual factors for all reflections included in the refinement: 0.1737
• 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