Information card for entry 7245100

Structure parameters

• Formula: C11 H15 N6 O3.5
• Calculated formula: C11 H15 N6 O3.5
• SMILES: O=C([O-])c1c(O)cccc1.n1c(nc([nH+]c1N)N)N.OCC
• Title of publication: Novel melamine – salicylic salt solvates and co-crystals; an analysis of the energetic parameters of the intermolecular hydrogen bonds stabilizing the crystal structure
• Authors of publication: Wzgarda-Raj, Kinga; Rybarczyk-Pirek, Agnieszka; Wojtulewski, Sławomir; Palusiak, Marcin
• Journal of publication: CrystEngComm
• Year of publication: 2022
• a: 14.8757 ± 0.0002 Å
• b: 9.5734 ± 0.0001 Å
• c: 18.7224 ± 0.0002 Å
• α: 90°
• β: 101.68 ± 0.001°
• γ: 90°
• Cell volume: 2611.07 ± 0.05 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0435
• Residual factor for significantly intense reflections: 0.0395
• Weighted residual factors for significantly intense reflections: 0.1039
• Weighted residual factors for all reflections included in the refinement: 0.1081
• Goodness-of-fit parameter for all reflections included in the refinement: 1.065
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No