Information card for entry 1546654

Structure parameters

• Chemical name: 2-[5-(Pyridin-2-yl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium perchlorate
• Formula: C12 H9 Cl N4 O4 S
• Calculated formula: C12 H9 Cl N4 O4 S
• SMILES: c1cccc(c2nnc(c3cccc[nH+]3)s2)n1.[O-]Cl(=O)(=O)=O
• Title of publication: 2-[5-(Pyridin-2-yl)-1,3,4-thiadiazol-2-yl]pyridin-1-ium perchlorate
• Authors of publication: Laachir, Abdelhakim; Bentiss, Fouad; Guesmi, Salaheddine; Saadi, Mohamed; El Ammari, Lahcen
• Journal of publication: IUCrData
• Year of publication: 2017
• Journal volume: 2
• Journal issue: 3
• Pages of publication: x170465
• a: 33.5367 ± 0.0015 Å
• b: 5.5506 ± 0.0002 Å
• c: 14.7248 ± 0.0007 Å
• α: 90°
• β: 96.873 ± 0.002°
• γ: 90°
• Cell volume: 2721.3 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0568
• Residual factor for significantly intense reflections: 0.0382
• Weighted residual factors for significantly intense reflections: 0.0976
• Weighted residual factors for all reflections included in the refinement: 0.1113
• Goodness-of-fit parameter for all reflections included in the refinement: 1.029
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes