Information card for entry 2237085

Structure parameters

• Chemical name: Cyanomethanaminium perchlorate
• Formula: C2 H5 Cl N2 O4
• Calculated formula: C2 H5 Cl N2 O4
• SMILES: Cl(=O)(=O)(=O)[O-].[NH3+]CC#N
• Title of publication: Cyanomethanaminium perchlorate
• Authors of publication: Quan, Jing
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 12
• Pages of publication: o3480
• a: 9.908 ± 0.002 Å
• b: 10.398 ± 0.002 Å
• c: 11.176 ± 0.002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1151.4 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0392
• Residual factor for significantly intense reflections: 0.0344
• Weighted residual factors for significantly intense reflections: 0.0936
• Weighted residual factors for all reflections included in the refinement: 0.096
• Goodness-of-fit parameter for all reflections included in the refinement: 1.12
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes