Information card for entry 2239994

Structure parameters

• Chemical name: 4-(Pyrimidin-2-yl)piperazin-1-ium chloride
• Formula: C8 H13 Cl N4
• Calculated formula: C8 H13 Cl N4
• SMILES: [Cl-].n1c(nccc1)N1CC[NH2+]CC1
• Title of publication: Crystal structures of 4-(pyrimidin-2-yl)piperazin-1-ium chloride and 4-(pyrimidin-2-yl)piperazin-1-ium nitrate
• Authors of publication: Yamuna, Thammarse S.; Jasinski, Jerry P.; Kaur, Manpreet; Anderson, Brian J.; Yathirajan, H. S.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2014
• Journal volume: 70
• Journal issue: 10
• Pages of publication: 203 - 206
• a: 6.84764 ± 0.00017 Å
• b: 7.27667 ± 0.00018 Å
• c: 19.1751 ± 0.0005 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 955.46 ± 0.04 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0364
• Residual factor for significantly intense reflections: 0.0347
• Weighted residual factors for significantly intense reflections: 0.0892
• Weighted residual factors for all reflections included in the refinement: 0.0908
• Goodness-of-fit parameter for all reflections included in the refinement: 1.084
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes