Information card for entry 2223213

Structure parameters

• Chemical name: <i>N</i>,<i>N</i>-Bis(2,6-difluorobenzyl)-1,3,4-thiadiazol-2-amine
• Formula: C16 H11 F4 N3 S
• Calculated formula: C16 H11 F4 N3 S
• SMILES: s1cnnc1N(Cc1c(F)cccc1F)Cc1c(F)cccc1F
• Title of publication: <i>N</i>,<i>N</i>-Bis(2,6-difluorobenzyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Fun, Hoong-Kun; Liew, Wei-Ching; Chandrakantha, B.; Isloor, Arun M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 9
• Pages of publication: o2166 - o2167
• a: 32.6678 ± 0.0006 Å
• b: 5.8515 ± 0.0001 Å
• c: 7.814 ± 0.0002 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1493.69 ± 0.05 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 29
• Hermann-Mauguin space group symbol: P c a 21
• Hall space group symbol: P 2c -2ac
• Residual factor for all reflections: 0.04
• Residual factor for significantly intense reflections: 0.033
• Weighted residual factors for significantly intense reflections: 0.073
• Weighted residual factors for all reflections included in the refinement: 0.076
• Goodness-of-fit parameter for all reflections included in the refinement: 1.02
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes