Information card for entry 1569817

Structure parameters

• Formula: C7 H14 N8 O4 S
• Calculated formula: C7 H14 N8 O4 S
• SMILES: S=C1NC([O-])=CC(=O)N1.O.Nc1nc(N)[nH+]c(N)n1.O
• Title of publication: Supramolecular Assemblies of Melamine-2-Thiobarbiturate and Melamine-Barbiturate-2-Thiobarbiturate: Experimental and Theoretical Studies
• Authors of publication: Moskalenko, Ivan V.; Shilovskikh, Vladimir V.; Nesterov, Pavel V.; Novikov, Alexander S.; Omarova, Malika; Sadovnichii, Roman V.; Gurzhiy, Vladislav V.; Orekhov, Nikita D.; Skorb, Ekaterina V.
• Journal of publication: Crystals
• Year of publication: 2023
• Journal volume: 13
• Journal issue: 9
• Pages of publication: 1302
• a: 10.7987 ± 0.0003 Å
• b: 17.7255 ± 0.0004 Å
• c: 6.76698 ± 0.00019 Å
• α: 90°
• β: 90.698 ± 0.003°
• γ: 90°
• Cell volume: 1295.19 ± 0.06 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0453
• Residual factor for significantly intense reflections: 0.0368
• Weighted residual factors for significantly intense reflections: 0.0989
• Weighted residual factors for all reflections included in the refinement: 0.1025
• Goodness-of-fit parameter for all reflections included in the refinement: 1.088
• Diffraction radiation probe: x-ray
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No