Information card for entry 2233450

Structure parameters

• Chemical name: 2,2'-(Disulfanediyl)bis[4,6-(4-fluorophenyl)pyrimidine]
• Formula: C32 H18 F4 N4 S2
• Calculated formula: C32 H18 F4 N4 S2
• SMILES: S(Sc1nc(cc(n1)c1ccc(F)cc1)c1ccc(F)cc1)c1nc(cc(n1)c1ccc(F)cc1)c1ccc(F)cc1
• Title of publication: 2,2'-(Disulfanediyl)bis[4,6-(4-fluorophenyl)pyrimidine]
• Authors of publication: Betz, Richard; Gerber, Thomas; Hosten, Eric; Samshuddin, Serenthimata; Narayana, Badiadka; Sarojini, Balladka K.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 2
• Pages of publication: o476 - o477
• a: 9.3371 ± 0.0002 Å
• b: 11.3093 ± 0.0003 Å
• c: 13.1984 ± 0.0003 Å
• α: 102.364 ± 0.001°
• β: 93.094 ± 0.001°
• γ: 94.01 ± 0.001°
• Cell volume: 1354.64 ± 0.06 ų
• Cell temperature: 200 ± 2 K
• Ambient diffraction temperature: 200 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0497
• Residual factor for significantly intense reflections: 0.0431
• Weighted residual factors for significantly intense reflections: 0.0995
• Weighted residual factors for all reflections included in the refinement: 0.1063
• Goodness-of-fit parameter for all reflections included in the refinement: 1.081
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes