Information card for entry 7245101

Structure parameters

• Formula: C33 H58 N24 O17
• Calculated formula: C33 H58 N24 O17
• SMILES: O=C([O-])c1c(O)cccc1.O.[O-]C(=O)c1c(O)cccc1.O.O.[O-]C(=O)c1ccccc1O.O.O.O.O.O.n1c([nH+]c(nc1N)N)N.n1c([nH+]c(nc1N)N)N.n1c(N)[nH+]c(nc1N)N.n1c(nc(nc1N)N)N
• 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: 10.6489 ± 0.0003 Å
• b: 12.0796 ± 0.0003 Å
• c: 21.1891 ± 0.0005 Å
• α: 95.54 ± 0.002°
• β: 98.304 ± 0.002°
• γ: 115.065 ± 0.003°
• Cell volume: 2404.96 ± 0.13 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 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: 0.0624
• Residual factor for significantly intense reflections: 0.0539
• Weighted residual factors for significantly intense reflections: 0.1274
• Weighted residual factors for all reflections included in the refinement: 0.1341
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No