Information card for entry 4076079

Structure parameters

• Formula: C46 H58 Cl3 F3 N2 O3 Os S
• Calculated formula: C46 H58 Cl3 F3 N2 O3 Os S
• SMILES: [Os]12345(Cl)(=C6N(C=CN6c6c(C(C)C)cccc6C(C)C)c6c(C(C)C)cccc6C(C)C)(=Cc6ccccc6)[c]6(C(C)C)[cH]1[cH]2[c]3([cH]4[cH]56)C.ClCCl.S(=O)(=O)([O-])C(F)(F)F
• Title of publication: N-Heterocyclic Carbene−Osmium Complexes for Olefin Metathesis Reactions
• Authors of publication: Castarlenas, Ricardo; Esteruelas, Miguel A.; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2005
• Journal volume: 24
• Journal issue: 18
• Pages of publication: 4343
• a: 10.5489 ± 0.0013 Å
• b: 13.6621 ± 0.0017 Å
• c: 17.715 ± 0.002 Å
• α: 90.72 ± 0.002°
• β: 99.395 ± 0.002°
• γ: 112.231 ± 0.002°
• Cell volume: 2323.9 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0472
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for significantly intense reflections: 0.0596
• Weighted residual factors for all reflections included in the refinement: 0.0618
• Goodness-of-fit parameter for all reflections included in the refinement: 0.858
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No