Information card for entry 4515813

Structure parameters

• Formula: C40 H44 Cl2 N2 O2 W
• Calculated formula: C40 H44 Cl2 N2 O2 W
• SMILES: [W]1(Cl)(Cl)([O](C)CC[O]1C)(=Nc1c(cc(cc1c1ccccc1)c1ccccc1)c1ccccc1)=Nc1c(cccc1C(C)C)C(C)C
• Title of publication: Bis(Imido) Tungsten Complexes: Efficient Precatalysts for the Homogeneous Dimerization of Ethylene
• Authors of publication: Messinis, Antonis M.; Batsanov, Andrei S.; Wright, William R. H.; Howard, Judith A. K.; Hanton, Martin J.; Dyer, Philip W.
• Journal of publication: ACS Catalysis
• Year of publication: 2018
• Journal volume: 8
• Journal issue: 12
• Pages of publication: 11249
• a: 16.2309 ± 0.0009 Å
• b: 10.3469 ± 0.0007 Å
• c: 22.3012 ± 0.0013 Å
• α: 90°
• β: 103.618 ± 0.011°
• γ: 90°
• Cell volume: 3640 ± 0.4 ų
• Cell temperature: 120 K
• Ambient diffraction temperature: 120 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0474
• Residual factor for significantly intense reflections: 0.028
• Weighted residual factors for significantly intense reflections: 0.0533
• Weighted residual factors for all reflections included in the refinement: 0.0582
• Goodness-of-fit parameter for all reflections included in the refinement: 0.936
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Diffraction radiation X-ray symbol: K-L~3~
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No