Information card for entry 4324082

Structure parameters

• Formula: C25 H38 B Fe N O Si2
• Calculated formula: C25 H38 B Fe N O Si2
• SMILES: [Fe]123456(C#[O])([c]7([c]1([c]2([c]3([c]47C)C)C)C)C)[C](#[C]5c1ccccc1)B6N([Si](C)(C)C)[Si](C)(C)C
• 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: 7.2055 ± 0.0008 Å
• b: 19.729 ± 0.002 Å
• c: 19.868 ± 0.002 Å
• α: 71.52 ± 0.005°
• β: 83.681 ± 0.005°
• γ: 85.313 ± 0.005°
• Cell volume: 2659.2 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 7
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0346
• Residual factor for significantly intense reflections: 0.03
• Weighted residual factors for significantly intense reflections: 0.0791
• Weighted residual factors for all reflections included in the refinement: 0.0826
• Goodness-of-fit parameter for all reflections included in the refinement: 1.043
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No