Information card for entry 7226456

Structure parameters

• Common name: [CYT+][SA-]
• Chemical name: Cytosinium salicylate
• Formula: C11 H11 N3 O4
• Calculated formula: C11 H11 N3 O4
• SMILES: [nH]1c(=O)[nH+]ccc1N.[O-]C(=O)c1c(O)cccc1
• Title of publication: Testing the limits of synthon engineering: salts of salicylic and sulfosalicylic acid with nucleobases and derivatives
• Authors of publication: de Vries, Elise J. C.; Kantengwa, Sylvia; Ayamine, Alban; Báthori, Nikoletta B.
• Journal of publication: CrystEngComm
• Year of publication: 2016
• Journal volume: 18
• Journal issue: 39
• Pages of publication: 7573
• a: 9.6386 ± 0.0019 Å
• b: 8.5322 ± 0.0017 Å
• c: 13.91 ± 0.003 Å
• α: 90°
• β: 109.93 ± 0.03°
• γ: 90°
• Cell volume: 1075.4 ± 0.4 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 4
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.0441
• Residual factor for significantly intense reflections: 0.0369
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1053
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No