Information card for entry 7111011

Structure parameters

• Formula: C20 H12 B2 Fe2 O8
• Calculated formula: C20 H12 B2 Fe2 O8
• SMILES: B1(Oc2c(cc3c(c2)OB(O3)[Fe]2345([cH]6[cH]2[cH]3[cH]4[cH]56)(C#[O])C#[O])O1)[Fe]1234([cH]5[cH]1[cH]2[cH]3[cH]45)(C#[O])C#[O]
• Title of publication: Linking of metal centres through boryl ligands: synthesis, spectroscopic and structural characterisation of a symmetrically bridged boryl complex CpFe(CO)2BO2C6H2O2BFe(CO)2Cp
• Authors of publication: Aldridge, S.; Calder, R. J.; Dickinson, A. A.; Willock, D. J.; Steed, J. W.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 15
• Pages of publication: 1377
• a: 6.4542 ± 0.0003 Å
• b: 12.2543 ± 0.0004 Å
• c: 12.418 ± 0.0006 Å
• α: 90°
• β: 93.604 ± 0.003°
• γ: 90°
• Cell volume: 980.22 ± 0.07 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• 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: 0.0315
• Residual factor for significantly intense reflections: 0.0257
• Weighted residual factors for significantly intense reflections: 0.0582
• Weighted residual factors for all reflections included in the refinement: 0.0605
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No