Information card for entry 7226459

Structure parameters

• Common name: [CYT+][SAA-][CYT]H2O
• Chemical name: Cytosinium sulfosalicylate cytosine monohydrate
• Formula: C15 H18 N6 O9 S
• Calculated formula: C15 H18 N6 O9 S
• SMILES: S(=O)(=O)(c1cc(c(cc1)O)C(=O)O)[O-].O.[nH+]1c(=O)[nH]ccc1N.n1c(=O)[nH]ccc1N
• 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: 7.2974 ± 0.0015 Å
• b: 8.4044 ± 0.0017 Å
• c: 15.47 ± 0.003 Å
• α: 77.82 ± 0.03°
• β: 83.19 ± 0.03°
• γ: 88.82 ± 0.03°
• Cell volume: 920.9 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0785
• Residual factor for significantly intense reflections: 0.045
• Weighted residual factors for significantly intense reflections: 0.1088
• Weighted residual factors for all reflections included in the refinement: 0.1256
• Goodness-of-fit parameter for all reflections included in the refinement: 1.007
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No