Information card for entry 4305926

Structure parameters

• Common name: ORGSCN
• Formula: C13 H10 N4 O S
• Calculated formula: C13 H10 N4 O0.5 S
• SMILES: [S-]C#N.[n+]12c3cc(ccc3ncc1cccc2)N.O
• Title of publication: CuII-Mediated Synthesis of a New Fluorescent Pyrido[1,2-a]quinoxalin-11-ium Derivative
• Authors of publication: Rik Rani Koner; Manabendra Ray
• Journal of publication: Inorganic Chemistry
• Year of publication: 2008
• Journal volume: 47
• Pages of publication: 9122 - 9124
• a: 9.3055 ± 0.0009 Å
• b: 11.6353 ± 0.0011 Å
• c: 12.8604 ± 0.0013 Å
• α: 106.728 ± 0.006°
• β: 90.896 ± 0.007°
• γ: 108.176 ± 0.006°
• Cell volume: 1258.4 ± 0.2 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.1137
• Residual factor for significantly intense reflections: 0.0728
• Weighted residual factors for significantly intense reflections: 0.1949
• Weighted residual factors for all reflections included in the refinement: 0.2211
• Goodness-of-fit parameter for all reflections included in the refinement: 1.057
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No