Information card for entry 4082948

Structure parameters

• Formula: C20 H27 B2 Cl2 F4 N7 Os
• Calculated formula: C20 H27 B2 Cl2 F4 N7 Os
• SMILES: [Os]1234([n]5n([BH](n6[n]1ccc6)n1[n]2ccc1)ccc5)(c1[nH+]c(C)ccc1)([CH2]=[CH2]3)[CH2]=[CH2]4.ClCCl.[B](F)(F)(F)[F-]
• Title of publication: Selectivemeta-C‒H Bond Activation of Substituted 1,3-Chlorobenzenes Promoted by an Osmium Pyridyl Complex
• Authors of publication: Bajo, Sonia; Esteruelas, Miguel A.; López, Ana M.; Oñate, Enrique
• Journal of publication: Organometallics
• Year of publication: 2014
• Journal volume: 33
• Journal issue: 7
• Pages of publication: 1851
• a: 12.8642 ± 0.0012 Å
• b: 13.5832 ± 0.0013 Å
• c: 14.4363 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2522.6 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0332
• Weighted residual factors for significantly intense reflections: 0.0739
• Weighted residual factors for all reflections included in the refinement: 0.081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No