Information card for entry 4102223

Structure parameters

• Formula: C13 H25 Cl3 Fe O P2
• Calculated formula: C13 H25 Cl3 Fe O P2
• SMILES: [Fe]1234([P](C)(C)C)([P](C)(C)C)([cH]5[cH]4[cH]3[cH]2[cH]15)C#[O].[Cl-].ClCCl
• 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: 31.455 ± 0.0006 Å
• b: 7.983 ± 0.0002 Å
• c: 18.2228 ± 0.0004 Å
• α: 90°
• β: 124.636 ± 0.0011°
• γ: 90°
• Cell volume: 3764.89 ± 0.15 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: 0.0753
• Residual factor for significantly intense reflections: 0.0429
• Weighted residual factors for all reflections: 0.0894
• Weighted residual factors for significantly intense reflections: 0.0789
• Weighted residual factors for all reflections included in the refinement: 0.0894
• Goodness-of-fit parameter for all reflections included in the refinement: 0.952
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No