Information card for entry 7114387

Structure parameters

• Formula: C23 H21 B Fe2 O4
• Calculated formula: C23 H21 B Fe2 O4
• SMILES: [Fe]1234(B(c5c(cc(cc5C)C)C)[Fe]5678([cH]9[cH]5[cH]6[cH]7[cH]89)(C#[O])C#[O])([cH]5[cH]4[cH]3[cH]2[cH]15)(C#[O])C#[O]
• 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: 11.938 ± 0.002 Å
• b: 12.404 ± 0.003 Å
• c: 15.431 ± 0.003 Å
• α: 111.56 ± 0.03°
• β: 97.15 ± 0.03°
• γ: 90.83 ± 0.03°
• Cell volume: 2104.1 ± 0.9 ų
• Cell temperature: 150 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.111
• Residual factor for significantly intense reflections: 0.0932
• Weighted residual factors for significantly intense reflections: 0.2638
• Weighted residual factors for all reflections included in the refinement: 0.2712
• Goodness-of-fit parameter for all reflections included in the refinement: 1.187
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No