Information card for entry 1549525

Structure parameters

• Chemical name: cytosinium chloride
• Formula: C4 H6 Cl N3 O
• Calculated formula: C4 H6 Cl N3 O
• SMILES: [Cl-].O=c1[nH]ccc([nH+]1)N
• Title of publication: Protonated nucleobases are not fully ionized in their chloride salt crystals and form metastable base pairs further stabilized by the surrounding anions
• Authors of publication: Kumar, Prashant; Cabaj, Malgorzata Katarzyna; Pazio, Aleksandra; Dominiak, Paulina Maria
• Journal of publication: IUCrJ
• Year of publication: 2018
• Journal volume: 5
• Journal issue: 4
• a: 8.1481 ± 0.0001 Å
• b: 6.8774 ± 0.0001 Å
• c: 10.9947 ± 0.0001 Å
• α: 90°
• β: 95.97 ± 0.001°
• γ: 90°
• Cell volume: 612.777 ± 0.013 ų
• Cell temperature: 89.9 ± 0.3 K
• Ambient diffraction temperature: 89.9 ± 0.3 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.0159
• Weighted residual factors for significantly intense reflections: 0.0237
• Weighted residual factors for all reflections included in the refinement: 0.0237
• Goodness-of-fit parameter for all reflections included in the refinement: 1.21
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No