Information card for entry 4069043

Structure parameters

• Formula: C54 H50 B2 Cl2 F24 Fe N O P
• Calculated formula: C54 H50 B2 Cl2 F24 Fe N O P
• SMILES: [Fe]1234([P](C)(C)C)([cH]5[cH]1[cH]2[cH]3[cH]45)(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: 17.481 ± 0.0001 Å
• b: 18.2783 ± 0.0001 Å
• c: 37.2971 ± 0.0003 Å
• α: 90°
• β: 96.0302 ± 0.0003°
• γ: 90°
• Cell volume: 11851.3 ± 0.13 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 9
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.1025
• Residual factor for significantly intense reflections: 0.0636
• Weighted residual factors for all reflections: 0.1711
• Weighted residual factors for significantly intense reflections: 0.1516
• Weighted residual factors for all reflections included in the refinement: 0.1711
• Goodness-of-fit parameter for all reflections included in the refinement: 0.955
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No