Information card for entry 4114172

Structure parameters

• Chemical name: (1-Aza-8-azoniabicyclo(5.4.0)undec-7-ene bromide)/(carbon tetrabromide) molecular complex 1:1
• Formula: C10 H17 Br5 N2
• Calculated formula: C10 H17 Br5 N2
• SMILES: C(Br)(Br)(Br)Br.[Br-].N12CCC[NH+]=C1CCCCC2
• 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: 7.6795 ± 0.0001 Å
• b: 12.9359 ± 0.0001 Å
• c: 16.5349 ± 0.0001 Å
• α: 90°
• β: 101.481 ± 0.001°
• γ: 90°
• Cell volume: 1609.73 ± 0.03 ų
• Cell temperature: 123 ± 2 K
• Ambient diffraction temperature: 123 ± 2 K
• Number of distinct elements: 4
• 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: 0.0486
• Residual factor for significantly intense reflections: 0.0322
• Weighted residual factors for all reflections: 0.0717
• Weighted residual factors for significantly intense reflections: 0.0652
• Goodness-of-fit parameter for all reflections: 1.046
• Goodness-of-fit parameter for significantly intense reflections: 1.064
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No