Information card for entry 4069047

Structure parameters

• Formula: C57 H46 B2 F24 Fe N2 O2
• Calculated formula: C57 H46 B2 F24 Fe N2 O2
• SMILES: [Fe]1234(C#[O])(B([n]5ccc(cc5)C)N(C5CCCCC5)C5CCCCC5)(C#[O])[cH]5[cH]1[cH]2[cH]3[cH]45.FC(F)(F)c1cc([B-](c2cc(cc(c2)C(F)(F)F)C(F)(F)F)(c2cc(cc(c2)C(F)(F)F)C(F)(F)F)c2cc(cc(c2)C(F)(F)F)C(F)(F)F)cc(c1)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: 12.512 ± 0.003 Å
• b: 14.644 ± 0.003 Å
• c: 16.427 ± 0.003 Å
• α: 88.47 ± 0.03°
• β: 81.94 ± 0.03°
• γ: 86.92 ± 0.03°
• Cell volume: 2975.3 ± 1.1 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 150 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0799
• Residual factor for significantly intense reflections: 0.0605
• Weighted residual factors for significantly intense reflections: 0.143
• Weighted residual factors for all reflections included in the refinement: 0.1539
• Goodness-of-fit parameter for all reflections included in the refinement: 1.037
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No