Information card for entry 2007052

Structure parameters

• Chemical name: 2-(Isopropoxy)-4,12-diphenyl-4-(trifluoromethyl)-1,13-dithia-3,11-diazadispiro[4 .0.4.3]tridec-2,11-diene
• Formula: C25 H25 F3 N2 O S2
• Calculated formula: C25 H25 F3 N2 O S2
• SMILES: CC(OC1=N[C@@]([C@@]2(S1)SC(=NC12CCCC1)c1ccccc1)(c1ccccc1)C(F)(F)F)C.CC(OC1=N[C@]([C@]2(S1)SC(=NC12CCCC1)c1ccccc1)(c1ccccc1)C(F)(F)F)C
• Title of publication: 2-(Isopropoxy)-4,12-diphenyl-4-(trifluoromethyl)-1,13-dithia-3,11-diazadispiro[4.0.4.3]trideca-2,11-diene
• Authors of publication: Linden, Anthony; Bojkova, Nina; Heimgartner, Heinz
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1998
• Journal volume: 54
• Journal issue: 3
• Pages of publication: 373 - 376
• a: 11.097 ± 0.004 Å
• b: 18.745 ± 0.005 Å
• c: 12.237 ± 0.003 Å
• α: 90°
• β: 108.95 ± 0.02°
• γ: 90°
• Cell volume: 2407.5 ± 1.3 ų
• Cell temperature: 295 ± 1 K
• Ambient diffraction temperature: 295 ± 1 K
• Number of distinct elements: 6
• 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: 0.0547
• Residual factor for significantly intense reflections: 0.0372
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.038
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No