Information card for entry 4324081

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]1([c]2([c]3([c]45C)C)C)C)C)C1=C(B1N([Si](C)(C)C)[Si](C)(C)C)c1ccccc1
• 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: 15.9329 ± 0.0004 Å
• b: 8.3475 ± 0.0003 Å
• c: 22.8808 ± 0.0007 Å
• α: 90°
• β: 110.298 ± 0.001°
• γ: 90°
• Cell volume: 2854.17 ± 0.15 ų
• Cell temperature: 233 ± 2 K
• Ambient diffraction temperature: 233 ± 2 K
• Number of distinct elements: 7
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0377
• Residual factor for significantly intense reflections: 0.0286
• Weighted residual factors for significantly intense reflections: 0.0859
• Weighted residual factors for all reflections included in the refinement: 0.0998
• Goodness-of-fit parameter for all reflections included in the refinement: 1.163
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No