Information card for entry 4114171

Structure parameters

• Chemical name: Tetrabutylammoniumbromide Carbon Tetrabromide Molecular Complex 1 : 1 Aceton solvate
• Formula: C20 H42 Br5 N O
• Calculated formula: C20 H42 Br5 N O
• SMILES: C(Br)(Br)(Br)Br.[Br-].[N+](CCCC)(CCCC)(CCCC)CCCC.C(=O)(C)C
• Title of publication: The Charge-Transfer Motif in Crystal Engineering. Self-Assembly of Acentric (Diamondoid) Networks from Halide Salts and Carbon Tetrabromide as Electron-Donor/Acceptor Synthons
• Authors of publication: Sergey V. Lindeman; Jürgen Hecht; Jay K. Kochi
• Journal of publication: Journal of the American Chemical Society
• Year of publication: 2003
• Journal volume: 125
• Pages of publication: 11597 - 11606
• a: 8.2859 ± 0.0001 Å
• b: 22.4833 ± 0.0004 Å
• c: 8.3652 ± 0.0001 Å
• α: 90°
• β: 114.661 ± 0.001°
• γ: 90°
• Cell volume: 1416.25 ± 0.04 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 4
• Hermann-Mauguin space group symbol: P 1 21 1
• Hall space group symbol: P 2yb
• Residual factor for all reflections: 0.0575
• Residual factor for significantly intense reflections: 0.0438
• Weighted residual factors for all reflections: 0.1038
• Weighted residual factors for significantly intense reflections: 0.0945
• Goodness-of-fit parameter for all reflections: 1.113
• Goodness-of-fit parameter for significantly intense reflections: 1.104
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No