Information card for entry 4114165

Structure parameters

• Chemical name: Tetraethylammoniumchloride Carbon Tetrabromide Molecular Complex 1 : 1
• Formula: C9 H20 Br4 Cl N
• Calculated formula: C9 H20 Br4 Cl N
• SMILES: C(Br)(Br)(Br)Br.[N+](CC)(CC)(CC)CC.[Cl-]
• 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: 8.0215 ± 0.0001 Å
• b: 8.0215 ± 0.0001 Å
• c: 12.2085 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 785.549 ± 0.019 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 5
• Space group number: 82
• Hermann-Mauguin space group symbol: I -4
• Hall space group symbol: I -4
• Residual factor for all reflections: 0.0413
• Residual factor for significantly intense reflections: 0.0365
• Weighted residual factors for all reflections: 0.0846
• Weighted residual factors for significantly intense reflections: 0.0825
• Goodness-of-fit parameter for all reflections: 1.015
• Goodness-of-fit parameter for significantly intense reflections: 1.04
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No