Information card for entry 2214969

Structure parameters

• Chemical name: 5,5'-Dimethyl-2,2'-[p-phenylenebis(methylenethio)]bis(4,5-dihydrothiazole)
• Formula: C16 H20 N2 S4
• Calculated formula: C16 H20 N2 S4
• SMILES: C[C@@H]1CN=C(S1)SCc1ccc(cc1)CSC1=NC[C@@H](S1)C.C[C@H]1CN=C(S1)SCc1ccc(cc1)CSC1=NC[C@H](S1)C
• Title of publication: 5,5'-Dimethyl-2,2'-[<i>p</i>-phenylenebis(methylenethio)]bis(4,5-dihydrothiazole)
• Authors of publication: Zhou, Xi-Fei; Hai-Jun Chi; Liang, Dong; Sun, Dong-Mei; Wang, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2007
• Journal volume: 63
• Journal issue: 9
• Pages of publication: o3864 - o3864
• a: 6.9337 ± 0.0008 Å
• b: 16.133 ± 0.002 Å
• c: 8.2475 ± 0.001 Å
• α: 90°
• β: 99.519 ± 0.006°
• γ: 90°
• Cell volume: 909.87 ± 0.19 ų
• Cell temperature: 294 ± 2 K
• Ambient diffraction temperature: 294 ± 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: 0.0739
• Residual factor for significantly intense reflections: 0.0497
• Weighted residual factors for significantly intense reflections: 0.1228
• Weighted residual factors for all reflections included in the refinement: 0.1345
• Goodness-of-fit parameter for all reflections included in the refinement: 1.054
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes