Information card for entry 4102224

Structure parameters

• Formula: C37 H47 B2 Fe N P2
• Calculated formula: C37 H47 B2 Fe N P2
• SMILES: [Fe]12345([P](C)(C)CC[P]1(C)C)([cH]1[cH]2[cH]3[cH]4[cH]51)=BN(C)C.c1ccccc1[B-](c1ccccc1)(c1ccccc1)c1ccccc1
• Title of publication: Generation of Cationic Two-Coordinate Group-13 Ligand Systems by Spontaneous Halide Ejection: Remarkably Nucleophile-Resistant (Dimethylamino)borylene Complexes
• Authors of publication: David A. Addy; Glesni A. Pierce; Dragoslav Vidovic; Dibyendu Mallick; Eluvathingal D. Jemmis; Jose M. Goicoechea; Simon Aldridge
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2010
• Journal volume: 132
• Pages of publication: 4586 - 4588
• a: 16.3137 ± 0.0002 Å
• b: 11.816 ± 0.0001 Å
• c: 19.2319 ± 0.0002 Å
• α: 90°
• β: 109.689 ± 0.0006°
• γ: 90°
• Cell volume: 3490.45 ± 0.06 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.066
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.1068
• Weighted residual factors for significantly intense reflections: 0.0968
• Weighted residual factors for all reflections included in the refinement: 0.1067
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9703
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No