Information card for entry 4324083

Structure parameters

• Formula: C26 H38 B Fe N O2 Si2
• Calculated formula: C26 H38 B Fe N O2 Si2
• SMILES: [Fe]1234(C#[O])(C#[O])([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)B(N([Si](C)(C)C)[Si](C)(C)C)C#Cc1ccccc1
• Title of publication: Borylene-Based Functionalization of Iron-Alkynyl-σ-Complexes and Stepwise Reversible Metal-Boryl-to-Borirene Transformation: Synthesis, Characterization, and Density Functional Theory Studies
• Authors of publication: Holger Braunschweig; Qing Ye; Krzysztof Radacki; Peter Brenner; Gernot Frenking; Susmita De
• Journal of publication: Inorganic Chemistry
• Year of publication: 2011
• Journal volume: 50
• Pages of publication: 62 - 71
• a: 8.0512 ± 0.0007 Å
• b: 18.0246 ± 0.0014 Å
• c: 38.492 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 5585.9 ± 0.8 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0478
• Residual factor for significantly intense reflections: 0.0359
• Weighted residual factors for significantly intense reflections: 0.0802
• Weighted residual factors for all reflections included in the refinement: 0.0857
• Goodness-of-fit parameter for all reflections included in the refinement: 1.237
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No