Information card for entry 2206333

Structure parameters

• Chemical name: 1,4-Bis{[(2Z)-2-(3-mesityl-3-methylcyclobutyl)-2-one thiosemicarbazono]ethyl} piperazine dimethylsulfoxide disolvate
• Formula: C42 H68 N8 O2 S4
• Calculated formula: C42 H68 N8 O2 S4
• SMILES: NC(=S)N/N=C(/[C@@H]1C[C@](C1)(C)c1c(C)cc(cc1C)C)CN1CCN(CC1)C/C(=N\NC(=S)N)[C@@H]1C[C@](C1)(C)c1c(C)cc(cc1C)C.CS(=O)C.CS(=O)C.NC(=S)N/N=C(/[C@H]1C[C@@](C1)(C)c1c(C)cc(cc1C)C)CN1CCN(CC1)C/C(=N\NC(=S)N)[C@H]1C[C@@](C1)(C)c1c(C)cc(cc1C)C.CS(=O)C.CS(=O)C
• Title of publication: 1,4-Bis[(<i>Z</i>)-2-(3-mesityl-3-methylcyclobutyl)-2-(thiosemicarbazono)ethyl]piperazine dimethyl sulfoxide disolvate
• Authors of publication: Çiğdem Yüksektepe; Serkan Soylu; Hanife Saraçoğlu; Nezihe Çalışkan; Alaaddin Çukurovalı; Íbrahim Yılmaz; Cavit Kazaz
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2384 - o2386
• a: 17.861 ± 0.011 Å
• b: 13.386 ± 0.006 Å
• c: 20.451 ± 0.013 Å
• α: 90°
• β: 91.744 ± 0.005°
• γ: 90°
• Cell volume: 4887 ± 5 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.117
• Residual factor for significantly intense reflections: 0.058
• Weighted residual factors for significantly intense reflections: 0.148
• Weighted residual factors for all reflections included in the refinement: 0.174
• Goodness-of-fit parameter for all reflections included in the refinement: 0.94
• Diffraction radiation wavelength: 0.71069 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No