Information card for entry 7011639

Structure parameters

• Formula: C40 H32 Cl2 Cu N2
• Calculated formula: C40 H32 Cl2 Cu N2
• SMILES: [Cu]1(Cl)(Cl)[N](=C(C(=[N]1c1c(cccc1c1ccccc1)c1ccccc1)C)C)c1c(cccc1c1ccccc1)c1ccccc1
• Title of publication: Ethylene polymerisation by a copper catalyst bearing α-diimine ligands
• Authors of publication: Gibson, Vernon C.; Tomov, Atanas; Wass, Duncan F.; White, Andrew J. P.; Williams, David J.
• Journal of publication: Journal of the Chemical Society, Dalton Transactions
• Year of publication: 2002
• Journal issue: 11
• Pages of publication: 2261
• a: 11.3714 ± 0.0003 Å
• b: 14.5373 ± 0.0007 Å
• c: 20.1934 ± 0.0009 Å
• α: 90°
• β: 92.238 ± 0.006°
• γ: 90°
• Cell volume: 3335.6 ± 0.2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0596
• Residual factor for significantly intense reflections: 0.0421
• Weighted residual factors for all reflections: 0.1134
• Weighted residual factors for significantly intense reflections: 0.0975
• Goodness-of-fit parameter for all reflections: 1.023
• Goodness-of-fit parameter for significantly intense reflections: 1.072
• Diffraction radiation wavelength: 1.54178 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No