Information card for entry 2221729

Structure parameters

• Chemical name: 3,6-Dimethyl-1-phenyl-4-(2-thienyl)-8-(2-thienylmethylene)-5,6,7,8-tetrahydro- 1<i>H</i>-pyrazolo[3,4-<i>b</i>][1,6]naphthyridine
• Formula: C26 H22 N4 S2
• Calculated formula: C26 H22 N4 S2
• SMILES: s1c(/C=C\2c3nc4n(nc(c4c(c3CN(C2)C)c2sccc2)C)c2ccccc2)ccc1
• Title of publication: 3,6-Dimethyl-1-phenyl-4-(2-thienyl)-8-(2-thienylmethylene)-5,6,7,8-tetrahydro-1<i>H</i>-pyrazolo[3,4-<i>b</i>][1,6]naphthyridine
• Authors of publication: Peng, Juhua; Han, Zhengguo; Ma, Ning; Tu, Shujiang
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2009
• Journal volume: 65
• Journal issue: 5
• Pages of publication: o1109 - o1110
• a: 10.7187 ± 0.0016 Å
• b: 10.9704 ± 0.0019 Å
• c: 11.153 ± 0.002 Å
• α: 109.785 ± 0.002°
• β: 102.364 ± 0.001°
• γ: 104.201 ± 0.001°
• Cell volume: 1131.1 ± 0.3 ų
• Cell temperature: 298 ± 2 K
• Ambient diffraction temperature: 298 ± 2 K
• Number of distinct elements: 4
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0983
• Residual factor for significantly intense reflections: 0.0574
• Weighted residual factors for significantly intense reflections: 0.1549
• Weighted residual factors for all reflections included in the refinement: 0.1764
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes