Information card for entry 2021539

Structure parameters

• Chemical name: Adeninium salicylate‒adenine‒salicylic acid‒water (1/2/1/2)
• Formula: C29 H31 N15 O8
• Calculated formula: C29 H31 N15 O8
• SMILES: c1(c(cccc1)O)C(=O)[O-].c1(c(cccc1)O)C(=O)O.c12nc[nH]c1nc[nH+]c2N.c12nc[nH]c1ncnc2N.c12nc[nH]c1ncnc2N.O.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: 22.335 ± 0.002 Å
• b: 4.8497 ± 0.0004 Å
• c: 31.567 ± 0.003 Å
• α: 90°
• β: 109.936 ± 0.009°
• γ: 90°
• Cell volume: 3214.4 ± 0.5 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 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: 0.1692
• Residual factor for significantly intense reflections: 0.0746
• Weighted residual factors for significantly intense reflections: 0.0904
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.003
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes