Information card for entry 4116743

Structure parameters

• Common name: borylene-fe
• Formula: C14 H15 B Fe O4
• Calculated formula: C14 H15 B Fe O4
• SMILES: [B]1234([c]5([c]1(C)[c]3([c]4([c]25C)C)C)C)[Fe](C#[O])(C#[O])(C#[O])C#[O]
• Title of publication: Synthesis and Characterization of a Terminal Borylene (Boranediyl) Complex
• Authors of publication: Alan H. Cowley; Viviana Lomelí; Andreas Voigt
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 1998
• Journal volume: 120
• Pages of publication: 6401 - 6402
• a: 13.095 ± 0.004 Å
• b: 9.663 ± 0.002 Å
• c: 11.2943 ± 0.0014 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1429.1 ± 0.6 ų
• Cell temperature: 178 ± 2 K
• Ambient diffraction temperature: 178 ± 2 K
• Number of distinct elements: 5
• Space group number: 58
• Hermann-Mauguin space group symbol: P n n m
• Hall space group symbol: -P 2 2n
• Residual factor for all reflections: 0.0578
• Residual factor for significantly intense reflections: 0.0465
• Weighted residual factors for all reflections: 0.1244
• Weighted residual factors for significantly intense reflections: 0.117
• Goodness-of-fit parameter for all reflections: 1.001
• Goodness-of-fit parameter for significantly intense reflections: 1.056
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No