Information card for entry 7118167

Structure parameters

• Formula: C34 H57 B Fe N4 O2 Si2
• Calculated formula: C34 H57 B Fe N4 O2 Si2
• SMILES: [Fe]1234([c]5([c]4([c]3([c]2([c]15C)C)C)C)C)(C#[O])C#[O].[Si](C1[B](C=1[Si](C)(C)C)(=C1N(C(=C(N1C)C)C)C)=C1N(C(=C(N1C)C)C)C)(C)(C)C
• Title of publication: Carbene-induced synthesis of the first borironium cations using the [(eta^5^-C5Me5)Fe(CO)2]^-^ anion as an unlikely leaving group
• Authors of publication: Holger Braunschweig; Rian D. Dewhurst; Katharina Ferkinghoff
• Journal of publication: Chem.Commun.
• Year of publication: 2016
• Journal volume: 52
• Pages of publication: 183
• a: 10.5605 ± 0.0006 Å
• b: 17.2867 ± 0.001 Å
• c: 20.8645 ± 0.0012 Å
• α: 90°
• β: 99.455 ± 0.002°
• γ: 90°
• Cell volume: 3757.2 ± 0.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.0322
• Residual factor for significantly intense reflections: 0.0282
• Weighted residual factors for significantly intense reflections: 0.0747
• Weighted residual factors for all reflections included in the refinement: 0.0774
• Goodness-of-fit parameter for all reflections included in the refinement: 1.033
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No