Information card for entry 7218130

Structure parameters

• Formula: C24 H36 N6 O6 S2
• Calculated formula: C24 H36 N6 O6 S2
• SMILES: C(=O)(CSCc1ccc(CSCC(=O)O)cc1)O.c1(nc(C)cc(n1)C)N.O.c1(nc(cc(n1)C)C)N.O
• 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: 20.968 ± 0.003 Å
• b: 4.7107 ± 0.0005 Å
• c: 14.4013 ± 0.0016 Å
• α: 90°
• β: 95.307 ± 0.01°
• γ: 90°
• Cell volume: 1416.4 ± 0.3 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: 0.0989
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1371
• Weighted residual factors for all reflections included in the refinement: 0.1534
• Goodness-of-fit parameter for all reflections included in the refinement: 1.105
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No