Information card for entry 2021538

Structure parameters

• Chemical name: Adeninium salicylate monohydrate
• Formula: C12 H13 N5 O4
• Calculated formula: C12 H13 N5 O4
• SMILES: c1(c(cccc1)O)C(=O)[O-].c1([nH+]cnc2[nH]cnc12)N.O
• Title of publication: The salt‒cocrystal spectrum in salicylic acid‒adenine: the influence of crystal structure on proton-transfer balance
• Authors of publication: Sedghiniya, Sima; Soleimannejad, Janet; Janczak, Jan
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2019
• Journal volume: 75
• Journal issue: 4
• Pages of publication: 412 - 421
• a: 7.2329 ± 0.0005 Å
• b: 12.4405 ± 0.0007 Å
• c: 14.7468 ± 0.0008 Å
• α: 82.507 ± 0.004°
• β: 79.385 ± 0.006°
• γ: 86.828 ± 0.005°
• Cell volume: 1292.42 ± 0.14 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1481
• Residual factor for significantly intense reflections: 0.0662
• Weighted residual factors for significantly intense reflections: 0.1033
• Weighted residual factors for all reflections included in the refinement: 0.1239
• Goodness-of-fit parameter for all reflections included in the refinement: 1
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes