Information card for entry 2210430

Structure parameters

• Chemical name: 8-(Pyrimidin-2-ylsulfanylmethyl)quinoline
• Formula: C14 H11 N3 S
• Calculated formula: C14 H11 N3 S
• SMILES: S(Cc1c2ncccc2ccc1)c1ncccn1
• Title of publication: 8-(Pyrimidin-2-ylsulfanylmethyl)quinoline
• Authors of publication: Zhang, Hai-Yue; Chang, De-Wu; Mu, Shi-Cheng; Zhou, Li-Na; Chen, Wei
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2006
• Journal volume: 62
• Journal issue: 9
• Pages of publication: o3808 - o3809
• a: 9.5743 ± 0.0019 Å
• b: 8.0531 ± 0.0016 Å
• c: 15.951 ± 0.003 Å
• α: 90°
• β: 96.6 ± 0.03°
• γ: 90°
• Cell volume: 1221.7 ± 0.4 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 4
• 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: 0.045
• Residual factor for significantly intense reflections: 0.036
• Weighted residual factors for significantly intense reflections: 0.091
• Weighted residual factors for all reflections included in the refinement: 0.095
• Goodness-of-fit parameter for all reflections included in the refinement: 1.016
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes