Information card for entry 1551560

Structure parameters

• Formula: C11 H9 N3 O
• Calculated formula: C11 H9 N3 O
• SMILES: Oc1ccccc1/C=N/c1nccnc1
• Title of publication: Molecular Planarity and Crystal Structures of <i>N</i>-Salicylideneaminopyrazine Derivatives
• Authors of publication: SUGIYAMA, Haruki
• Journal of publication: X-ray Structure Analysis Online
• Year of publication: 2018
• Journal volume: 34
• Journal issue: 0
• Pages of publication: 57
• a: 4.541 ± 0.004 Å
• b: 19.523 ± 0.018 Å
• c: 10.844 ± 0.009 Å
• α: 90°
• β: 97.8 ± 0.03°
• γ: 90°
• Cell volume: 952.5 ± 1.5 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.099
• Residual factor for significantly intense reflections: 0.0651
• Weighted residual factors for significantly intense reflections: 0.1629
• Weighted residual factors for all reflections included in the refinement: 0.1888
• Goodness-of-fit parameter for all reflections included in the refinement: 0.997
• Diffraction radiation wavelength: 0.71075 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No