Information card for entry 4068147

Structure parameters

• Formula: C15 H15 B Cl Fe N O3
• Calculated formula: C15 H15 B Cl Fe N O3
• SMILES: [Fe]1234([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])(C#[O])B(Cl)N(C)c1ccc(OC)cc1
• Title of publication: (Dimethylamino)borylene and Related Complexes of Electron-Rich Metal Fragments: Generation of Nucleophile-Resistant Cations by Spontaneous Halide Ejection
• Authors of publication: Addy, David A.; Phillips, Nicholas; Pierce, Glesni A.; Vidovic, Dragoslav; Krämer, Tobias; Mallick, Dibyendu; Jemmis, Eluvathingal D.; Reid, Gill; Aldridge, Simon
• Journal of publication: Organometallics
• Year of publication: 2012
• Journal volume: 31
• Journal issue: 3
• Pages of publication: 1092
• a: 12.7513 ± 0.0002 Å
• b: 18.2904 ± 0.0003 Å
• c: 13.3508 ± 0.0002 Å
• α: 90°
• β: 97.1003 ± 0.0008°
• γ: 90°
• Cell volume: 3089.88 ± 0.08 ų
• Cell temperature: 150 K
• Ambient diffraction temperature: 150 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1011
• Residual factor for significantly intense reflections: 0.0554
• Weighted residual factors for all reflections: 0.1646
• Weighted residual factors for significantly intense reflections: 0.1429
• Weighted residual factors for all reflections included in the refinement: 0.1646
• Goodness-of-fit parameter for all reflections included in the refinement: 0.9574
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No