Information card for entry 7202375

Structure parameters

• Formula: C5 H10 Cl N3
• Calculated formula: C5 H10 Cl N3
• SMILES: [Cl-].N1C2=[NH+]CCN2CC1
• 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: 13.5414 ± 0.0005 Å
• b: 13.5232 ± 0.0005 Å
• c: 16.1341 ± 0.0005 Å
• α: 90°
• β: 101.462 ± 0.002°
• γ: 90°
• Cell volume: 2895.6 ± 0.18 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: 0.0849
• Residual factor for significantly intense reflections: 0.0484
• Weighted residual factors for significantly intense reflections: 0.101
• Weighted residual factors for all reflections included in the refinement: 0.1155
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No