Information card for entry 8102419

Structure parameters

• Chemical name: 2-Chloro-N-[5-(4-Fluorophenyl)-1,3,4-thiadiazol-2-yl]-nicotinamide
• Formula: C14 H8 Cl F N4 O S
• Calculated formula: C14 H8 Cl F N4 O S
• SMILES: s1c(nnc1NC(=O)c1c(Cl)nccc1)c1ccc(F)cc1
• Title of publication: Crystal structure of 2-chloro-N-[5-(4-fluorophenyl)-1,3,4-thiadiazol-2-yl]nicotinamide, C14H8ClFN4OS
• Authors of publication: Hui-Ming Huang; Shi-Yuan Luo; Fang Xiong; Bin-Hai Kuang; Shao-Hua Li; Cheng-Mei Liu; Guo-Gang Tu
• Journal of publication: Zeitschrift für Kristallographie - New Crystal Structures
• Year of publication: 2009
• Journal volume: 224
• Journal issue: 2
• Pages of publication: 201
• a: 7.451 ± 0.004 Å
• b: 19.628 ± 0.009 Å
• c: 10.519 ± 0.005 Å
• α: 90°
• β: 110.137 ± 0.007°
• γ: 90°
• Cell volume: 1444.3 ± 1.2 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 7
• 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: 0.0684
• Residual factor for significantly intense reflections: 0.0387
• Weighted residual factors for significantly intense reflections: 0.0907
• Weighted residual factors for all reflections included in the refinement: 0.0982
• Goodness-of-fit parameter for all reflections included in the refinement: 0.975
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No