Information card for entry 2214368

Structure parameters

• Chemical name: 4,4',6,6'-Tetramethyl-2,2'-(butane-1,4-diyldithio)dipyrimidine
• Formula: C16 H22 N4 S2
• Calculated formula: C16 H22 N4 S2
• SMILES: Cc1nc(SCCCCSc2nc(C)cc(n2)C)nc(c1)C
• Title of publication: 4,4',6,6'-Tetramethyl-2,2'-(butane-1,4-diyldithio)dipyrimidine
• Authors of publication: Wang, Min; Cheng, Le-Hua; Wang, An-Ming
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 7
• Pages of publication: o3296 - o3296
• a: 5.3851 ± 0.0002 Å
• b: 12.6233 ± 0.0006 Å
• c: 13.3282 ± 0.0006 Å
• α: 90°
• β: 97.048 ± 0.003°
• γ: 90°
• Cell volume: 899.17 ± 0.07 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 4
• 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: 0.0708
• Residual factor for significantly intense reflections: 0.0411
• Weighted residual factors for significantly intense reflections: 0.0954
• Weighted residual factors for all reflections included in the refinement: 0.1086
• Goodness-of-fit parameter for all reflections included in the refinement: 1.028
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes