Information card for entry 4324084

Structure parameters

• Formula: C28 H47 B Fe N O P Si2
• Calculated formula: C28 H47 B Fe N O P Si2
• SMILES: [Fe]1234(C#[O])([c]5([c]1([c]2([c]3([c]45C)C)C)C)C)([P](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: 8.9941 ± 0.0005 Å
• b: 11.8876 ± 0.0006 Å
• c: 15.4367 ± 0.0008 Å
• α: 92.142 ± 0.002°
• β: 98.88 ± 0.002°
• γ: 109.052 ± 0.002°
• Cell volume: 1534.54 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 8
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0343
• Residual factor for significantly intense reflections: 0.0306
• Weighted residual factors for significantly intense reflections: 0.0804
• Weighted residual factors for all reflections included in the refinement: 0.0833
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No