Information card for entry 2003729

Structure parameters

• Formula: C13 H9 Cl N4 O
• Calculated formula: C13 H9 Cl N4 O
• SMILES: Clc1ccc(cc1)Nc1nnc(o1)c1ccncc1
• Title of publication: A Derivative of 1,3,4-Oxadiazole
• Authors of publication: Wang, X.; Wang, W.; Liu, H.-X.; Tan, M.-Y.; Li, M.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1995
• Journal volume: 51
• Journal issue: 8
• Pages of publication: 1585 - 1587
• a: 7.08 ± 0.002 Å
• b: 14.245 ± 0.001 Å
• c: 12.072 ± 0.003 Å
• α: 90°
• β: 95.86 ± 0.02°
• γ: 90°
• Cell volume: 1211.2 ± 0.5 ų
• Cell temperature: 294 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/n 1
• Hall space group symbol: -P 2yn
• Residual factor for significantly intense reflections: 0.052
• Weighted residual factors for significantly intense reflections: 0.068
• Goodness-of-fit parameter for significantly intense reflections: 1.88
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No