Information card for entry 2234662

Structure parameters

• Chemical name: 5-(Thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-amine
• Formula: C7 H7 N3 S2
• Calculated formula: C7 H7 N3 S2
• SMILES: s1cccc1Cc1sc(nn1)N
• Title of publication: 5-(Thiophen-2-ylmethyl)-1,3,4-thiadiazol-2-amine
• Authors of publication: Köysal, Yavuz; Deniz, Sadık; Butcher, Ray J.; Öztürk Yildirim, Sema; Jasinski, Jerry P.; Keeley, Amanda C.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2012
• Journal volume: 68
• Journal issue: 5
• Pages of publication: o1279
• a: 11.297 ± 0.0006 Å
• b: 6.6094 ± 0.0003 Å
• c: 11.248 ± 0.0006 Å
• α: 90°
• β: 97.243 ± 0.005°
• γ: 90°
• Cell volume: 833.15 ± 0.07 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0452
• Residual factor for significantly intense reflections: 0.0446
• Weighted residual factors for significantly intense reflections: 0.119
• Weighted residual factors for all reflections included in the refinement: 0.1201
• Goodness-of-fit parameter for all reflections included in the refinement: 1.085
• Diffraction radiation wavelength: 1.54184 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes