Information card for entry 1549527

Structure parameters

• Chemical name: guaninium dichloride
• Formula: C2.5 H3.5 Cl N2.5 O0.5
• Calculated formula: C2.5 H3.5 Cl N2.5 O0.5
• SMILES: O=c1[nH]c(N)[nH+]c2[nH]c[nH+]c12.[Cl-].[Cl-]
• 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: 13.5939 ± 0.0005 Å
• b: 6.4841 ± 0.0002 Å
• c: 9.86 ± 0.0004 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 869.1 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 62
• Hermann-Mauguin space group symbol: P n m a
• Hall space group symbol: -P 2ac 2n
• Residual factor for significantly intense reflections: 0.0179
• Weighted residual factors for significantly intense reflections: 0.019
• Weighted residual factors for all reflections included in the refinement: 0.019
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No