Information card for entry 4066873

Structure parameters

• Formula: C44 H58.4 B Cl0.4 F4 N3 O0.2 Os
• Calculated formula: C44 H56 B Cl0.4 F4 N3 O0.2 Os
• SMILES: [Os]12345(Nc6ccccc6)(=C6N(C=CN6c6c(C(C)C)cccc6C(C)C)c6c(C(C)C)cccc6C(C)C)C6(C(C)C)[cH]1[cH]2[c]3([cH]4[cH]56)C.[B](F)(F)(F)[F-].ClCCl.CCOCC
• Title of publication: C−C Bond Activation of the NHC Ligand of an Osmium−Amido Complex
• Authors of publication: Bolaño, Tamara; Buil, María L.; Esteruelas, Miguel A.; Izquierdo, Susana; Lalrempuia, Ralte; Oliván, Montserrat; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2010
• Journal volume: 29
• Journal issue: 20
• Pages of publication: 4517
• a: 11.905 ± 0.003 Å
• b: 12.513 ± 0.003 Å
• c: 16.552 ± 0.003 Å
• α: 108.329 ± 0.004°
• β: 92.278 ± 0.005°
• γ: 112.821 ± 0.004°
• Cell volume: 2120.2 ± 0.8 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: 0.0704
• Residual factor for significantly intense reflections: 0.0529
• Weighted residual factors for significantly intense reflections: 0.1075
• Weighted residual factors for all reflections included in the refinement: 0.1145
• Goodness-of-fit parameter for all reflections included in the refinement: 1.005
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No