Information card for entry 4515783

Structure parameters

• Formula: C30 H34 Cl8 D6 N2 W2
• Calculated formula: C30 H34 Cl8 D6 N2 W2
• SMILES: N(=[W]1([Cl][W](=Nc2c(cccc2C(C)C)C(C)C)([Cl]1)(Cl)(Cl)Cl)(Cl)(Cl)Cl)c1c(cccc1C(C)C)C(C)C.c1(c([2H])c(c(c(c1[2H])[2H])[2H])[2H])[2H]
• Title of publication: Exploration of Homogeneous Ethylene Dimerization Mediated by Tungsten Mono(imido) Complexes
• Authors of publication: Messinis, Antonis M.; Wright, William R. H.; Batsanov, Andrei S.; 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: 11235
• a: 9.7378 ± 0.0006 Å
• b: 11.39 ± 0.0007 Å
• c: 16.7268 ± 0.0009 Å
• α: 90°
• β: 93.494 ± 0.01°
• γ: 90°
• Cell volume: 1851.78 ± 0.19 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: 0.0408
• Residual factor for significantly intense reflections: 0.0305
• Weighted residual factors for significantly intense reflections: 0.0611
• Weighted residual factors for all reflections included in the refinement: 0.0654
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• 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