Information card for entry 7110899

Structure parameters

• Common name: decamethylborocenium tetrachloroaluminate
• Formula: C20 H30 Al B Cl4
• Calculated formula: C20 H30 Al B Cl4
• SMILES: [Cl-][Al](Cl)(Cl)Cl.[c]12([B]345(C6(C(=C(C(=C6C)C)C)C)C)[c]([c]4([c]13C)C)([c]25C)C)C
• Title of publication: The structure of the decamethylborocenium cation: the most tightly-squeezed metallocene?
• Authors of publication: Voigt, Andreas; Filipponi, Silvia; Macdonald, Charles L. B.; Gorden, John D.; Cowley, Alan H.
• Journal of publication: Chemical Communications
• Year of publication: 2000
• Journal issue: 11
• Pages of publication: 911
• a: 17.133 ± 0.003 Å
• b: 13.611 ± 0.003 Å
• c: 20.493 ± 0.004 Å
• α: 90°
• β: 90.3 ± 0.03°
• γ: 90°
• Cell volume: 4778.8 ± 1.6 ų
• Cell temperature: 153 ± 2 K
• Ambient diffraction temperature: 153 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.1131
• Residual factor for significantly intense reflections: 0.0713
• Weighted residual factors for all reflections: 0.2235
• Weighted residual factors for significantly intense reflections: 0.2069
• Goodness-of-fit parameter for all reflections: 1.529
• Goodness-of-fit parameter for significantly intense reflections: 1.764
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No