Information card for entry 4069046

Structure parameters

• Formula: C49 H24.5 B F24.5 Fe N O2
• Calculated formula: C49 H24.5 B F24.5 Fe N O2
• SMILES: [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)c1cc(cc(c1)C(F)(F)F)C(F)(F)F.[Fe]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])(C#[O])C#[N]c1ccccc1.Fc1ccccc1
• 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: 17.9155 ± 0.0002 Å
• b: 16.2092 ± 0.0003 Å
• c: 33.7381 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 9797.4 ± 0.3 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.1229
• Residual factor for significantly intense reflections: 0.0657
• Weighted residual factors for significantly intense reflections: 0.1599
• Weighted residual factors for all reflections included in the refinement: 0.1883
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No