Information card for entry 2017613

Structure parameters

• Chemical name: 2-pyrazol-1-ylethylammonium chloride
• Formula: C5 H10 Cl N3
• Calculated formula: C5 H10 Cl N3
• SMILES: [Cl-].n1n(ccc1)CC[NH3+]
• Title of publication: Constructor graph description of the hydrogen-bonding supramolecular assembly in two ionic compounds: 2-(pyrazol-1-yl)ethylammonium chloride and diaquadichloridobis(2-hydroxyethylammonium)cobalt(II) dichloride
• Authors of publication: Guzei, Ilia A.; Spencer, Lara C.; Ainooson, Michael K.; Darkwa, James
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2010
• Journal volume: 66
• Journal issue: 4
• Pages of publication: m89 - m96
• a: 6.9634 ± 0.0011 Å
• b: 9.3732 ± 0.0014 Å
• c: 10.9416 ± 0.0017 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 714.15 ± 0.19 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 19
• Hermann-Mauguin space group symbol: P 21 21 21
• Hall space group symbol: P 2ac 2ab
• Residual factor for all reflections: 0.023
• Residual factor for significantly intense reflections: 0.0224
• Weighted residual factors for significantly intense reflections: 0.0592
• Weighted residual factors for all reflections included in the refinement: 0.0598
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: Mo-Kα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes