Information card for entry 4082949

Structure parameters

• Formula: C19 H21 B Cl F N6 Os
• Calculated formula: C19 H21 B Cl F N6 Os
• SMILES: [Os]1234([n]5n([BH](n6[n]1ccc6)n1[n]2ccc1)ccc5)(c1cc(Cl)cc(F)c1)([CH2]=[CH2]3)[CH2]=[CH2]4
• 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: 10.5697 ± 0.0005 Å
• b: 12.2481 ± 0.0006 Å
• c: 15.7824 ± 0.0008 Å
• α: 90°
• β: 98.157 ± 0.001°
• γ: 90°
• Cell volume: 2022.5 ± 0.17 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• 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: 0.0312
• Residual factor for significantly intense reflections: 0.0275
• Weighted residual factors for significantly intense reflections: 0.0527
• Weighted residual factors for all reflections included in the refinement: 0.0539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.195
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No