Information card for entry 4122860

Structure parameters

• Formula: C33 H41 B Fe N2 O2
• Calculated formula: C33 H41 B Fe N2 O2
• SMILES: [Fe]1234(C#[O])(C#[O])([cH]5[cH]1[cH]2[cH]3[cH]45)B1N(C=CN1c1c(cccc1C(C)C)C(C)C)c1c(C(C)C)cccc1C(C)C
• Title of publication: Circumventing redox chemistry: synthesis of transition metal boryl complexes from a boryl nucleophile by decarbonylation.
• Authors of publication: Frank, René; Howell, James; Tirfoin, Rémi; Dange, Deepak; Jones, Cameron; Mingos, D Michael P; Aldridge, Simon
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2014
• Journal volume: 136
• Journal issue: 44
• Pages of publication: 15730 - 15741
• a: 15.1999 ± 0.0001 Å
• b: 36.2208 ± 0.0003 Å
• c: 12.2597 ± 0.0001 Å
• α: 90°
• β: 105.802 ± 0.0005°
• γ: 90°
• Cell volume: 6494.52 ± 0.09 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• 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: 0.0534
• Residual factor for significantly intense reflections: 0.039
• Weighted residual factors for all reflections: 0.1087
• Weighted residual factors for significantly intense reflections: 0.0928
• Weighted residual factors for all reflections included in the refinement: 0.1087
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9342
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No