Information card for entry 4079311

Structure parameters

• Formula: C46 H58 Li N O3 P2
• Calculated formula: C46 H58 Li N O3 P2
• SMILES: [Li]1(O/C(=N\c2c(cccc2C(C)C)C(C)C)P(=C[P]1(c1ccccc1)c1ccccc1)(c1ccccc1)c1ccccc1)([O](CC)CC)[O](CC)CC
• Title of publication: Synthesis and Catalytic Oligomerization Activity of Chromium Catalysts of Ligand Systems with Switchable Connectivity
• Authors of publication: Kulangara, Shaneesh Vadake; Mason, Chris; Juba, Michael; Yang, Yun; Thapa, Indira; Gambarotta, Sandro; Korobkov, Ilia; Duchateau, Rob
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 17
• Pages of publication: 6438
• a: 19.5177 ± 0.0006 Å
• b: 10.7808 ± 0.0004 Å
• c: 21.5695 ± 0.0008 Å
• α: 90°
• β: 107.415 ± 0.001°
• γ: 90°
• Cell volume: 4330.5 ± 0.3 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 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: 0.0747
• Residual factor for significantly intense reflections: 0.0549
• Weighted residual factors for significantly intense reflections: 0.1537
• Weighted residual factors for all reflections included in the refinement: 0.1734
• Goodness-of-fit parameter for all reflections included in the refinement: 1.01
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No