Information card for entry 7114386

Structure parameters

• Formula: C17 H18 B Br Fe O2
• Calculated formula: C17 H18 B Br Fe O2
• SMILES: BrB([Fe]1234(C#[O])(C#[O])[cH]5[cH]1[cH]2[cH]3[c]45C)c1c(cc(cc1C)C)C
• Title of publication: [(η5-C5H5)Fe(CO)2]2B(2,4,6-Me3C6H2): synthesis, spectroscopic and structural characterization of a transition metal complex containing an unsupported bridging borylene ligand
• Authors of publication: Aldridge, Simon; Coombs, Deborah L.; Jones, Cameron
• Journal of publication: Chemical Communications
• Year of publication: 2002
• Journal issue: 8
• Pages of publication: 856
• a: 8.315 ± 0.0017 Å
• b: 15.283 ± 0.003 Å
• c: 14.113 ± 0.003 Å
• α: 90°
• β: 104.89 ± 0.03°
• γ: 90°
• Cell volume: 1733.2 ± 0.7 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 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: 0.0555
• Residual factor for significantly intense reflections: 0.0448
• Weighted residual factors for significantly intense reflections: 0.0923
• Weighted residual factors for all reflections included in the refinement: 0.0974
• Goodness-of-fit parameter for all reflections included in the refinement: 1.03
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No