Information card for entry 4069040

Structure parameters

• Formula: C19 H27 B Cl N O2 Ru
• Calculated formula: C19 H27 B Cl N O2 Ru
• SMILES: [Ru]1234(C#[O])(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)B(Cl)N(C1CCCCC1)C1CCCCC1
• Title of publication: Half-Sandwich Group 8 Borylene Complexes: Synthetic and Structural Studies and Oxygen Atom Abstraction Chemistry
• Authors of publication: Pierce, Glesni A.; Vidovic, Dragoslav; Kays, Deborah L.; Coombs, Natalie D.; Thompson, Amber L.; Jemmis, Eluvathingal D.; De, Susmita; Aldridge, Simon
• Journal of publication: Organometallics
• Year of publication: 2009
• Journal volume: 28
• Journal issue: 10
• Pages of publication: 2947
• a: 11.8422 ± 0.0002 Å
• b: 11.8546 ± 0.0002 Å
• c: 14.4183 ± 0.0002 Å
• α: 90°
• β: 98.7952 ± 0.0007°
• γ: 90°
• Cell volume: 2000.31 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0312
• Residual factor for significantly intense reflections: 0.026
• Weighted residual factors for all reflections: 0.0648
• Weighted residual factors for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections included in the refinement: 0.0648
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9859
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No