Information card for entry 2205829

Structure parameters

• Common name: 4-morpholinyl{2-[1-(2-pyridinyl)ethylidene]diazan-2-iumylidene}methanethiolate
• Chemical name: 4-morpholinyl{2-[1-(2-pyridinyl)ethylidene]diazan-2-iumylidene}methanethiolate
• Formula: C12 H16 N4 O S
• Calculated formula: C12 H16 N4 O S
• SMILES: S=C(N1CCOCC1)NN=C(c1ncccc1)C
• Title of publication: 4-Morpholinyl{2-[1-(2-pyridinyl)ethylidene]diazan-2-iumylidene}methanethiolate
• Authors of publication: Hoong-Kun Fun; Suchada Chantrapromma; V. Suni; A. Sreekanth; S. Sivakumar; M. R. Prathapachandra Kurup
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 5
• Pages of publication: o1337 - o1339
• a: 14.158 ± 0.009 Å
• b: 11.075 ± 0.007 Å
• c: 17.877 ± 0.001 Å
• α: 90°
• β: 108.776 ± 0.001°
• γ: 90°
• Cell volume: 2654 ± 2 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 5
• 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: 0.0658
• Residual factor for significantly intense reflections: 0.0442
• Weighted residual factors for significantly intense reflections: 0.1091
• Weighted residual factors for all reflections included in the refinement: 0.1249
• Goodness-of-fit parameter for all reflections included in the refinement: 1.048
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes