Information card for entry 4069041

Structure parameters

• Formula: C52 H41 B2 Cl2 F24 N O2 Ru
• Calculated formula: C52 H41 B2 Cl2 F24 N O2 Ru
• SMILES: [Ru]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])(C#[O])=BN(C1CCCCC1)C1CCCCC1.ClCCl.FC(F)(F)c1cc(cc(c1)C(F)(F)F)[B-](c1cc(cc(c1)C(F)(F)F)C(F)(F)F)(c1cc(cc(c1)C(F)(F)F)C(F)(F)F)c1cc(cc(c1)C(F)(F)F)C(F)(F)F
• 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: 12.7397 ± 0.0002 Å
• b: 14.706 ± 0.0003 Å
• c: 16.4103 ± 0.0003 Å
• α: 77.1667 ± 0.0009°
• β: 74.0805 ± 0.0009°
• γ: 74.4248 ± 0.0008°
• Cell volume: 2811.17 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 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: 0.1233
• Residual factor for significantly intense reflections: 0.0769
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.0774
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.1384
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No