Information card for entry 2009479

Structure parameters

• Chemical name: 2-{[5-Phenyl-1,3,4(3H)-thiadiazin-2-yl]imino}-3-pyridinol
• Formula: C14 H12 N4 O S
• Calculated formula: C14 H12 N4 O S
• SMILES: Oc1cccnc1/N=C1\SCC(=NN1)c1ccccc1
• Title of publication: 2-[(5-Phenyl-2,3-dihydro-6<i>H</i>-1,3,4-thiadiazin-2-ylidene)amino]-3-pyridinol
• Authors of publication: Josef Macíček; Olyana Angelova; Veneta Kalcheva; Madlena Tosheva
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 2
• Pages of publication: 252 - 254
• a: 11.679 ± 0.002 Å
• b: 8.301 ± 0.001 Å
• c: 13.554 ± 0.001 Å
• α: 90°
• β: 91.97 ± 0.02°
• γ: 90°
• Cell volume: 1313.2 ± 0.3 ų
• Cell temperature: 292 K
• Ambient diffraction temperature: 292 K
• Number of distinct elements: 5
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/a 1
• Hall space group symbol: -P 2yab
• Residual factor for all reflections: 0.114
• Residual factor for significantly intense reflections: 0.034
• Weighted residual factors for all reflections: 0.059
• Weighted residual factors for significantly intense reflections: 0.03
• Goodness-of-fit parameter for all reflections: 2.171
• Goodness-of-fit parameter for significantly intense reflections: 1.48
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No