Information card for entry 7202373

Structure parameters

• Formula: C7 H14 Br N3
• Calculated formula: C7 H14 Br N3
• SMILES: [Br-].N1C2=[NH+]CCCN2CCC1
• Title of publication: A strategy for the propagation of hydrogen-bonding in bicyclic guanidinium salts
• Authors of publication: Khalaf, Majid S.; Oakley, Sarah H.; Coles, Martyn P.; Hitchcock, Peter B.
• Journal of publication: CrystEngComm
• Year of publication: 2008
• a: 6.8903 ± 0.0003 Å
• b: 8.803 ± 0.0004 Å
• c: 15.1958 ± 0.0008 Å
• α: 90°
• β: 99.411 ± 0.002°
• γ: 90°
• Cell volume: 909.3 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0726
• Residual factor for significantly intense reflections: 0.0493
• Weighted residual factors for significantly intense reflections: 0.1053
• Weighted residual factors for all reflections included in the refinement: 0.1144
• Goodness-of-fit parameter for all reflections included in the refinement: 1.151
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No