Information card for entry 7218131

Structure parameters

• Formula: C18 H23 N3 O4 S2
• Calculated formula: C18 H23 N3 O4 S2
• SMILES: C(=O)(CSCc1ccc(CSCC(=O)O)cc1)O.c1(N)nc(cc(n1)C)C
• Title of publication: Co-crystal formation between 2-amino-4,6-dimethylpyrimidine and new p-xylylene-bis(thioacetic) acid
• Authors of publication: Ostasz, A.; Łyszczek, R.; Mazur, L.; Tarasiuk, B.
• Journal of publication: CrystEngComm
• Year of publication: 2014
• Journal volume: 16
• Journal issue: 44
• Pages of publication: 10262
• a: 32.932 ± 0.007 Å
• b: 7.9668 ± 0.0016 Å
• c: 15.275 ± 0.003 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 4007.6 ± 1.4 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 5
• Space group number: 64
• Hermann-Mauguin space group symbol: C m c a
• Hall space group symbol: -C 2ac 2
• Residual factor for all reflections: 0.0576
• Residual factor for significantly intense reflections: 0.0351
• Weighted residual factors for significantly intense reflections: 0.0758
• Weighted residual factors for all reflections included in the refinement: 0.0806
• Goodness-of-fit parameter for all reflections included in the refinement: 0.903
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No