Information card for entry 2206468

Structure parameters

• Chemical name: 4-[2-({[(4-methoxybenzoyl)amino]carbonothioyl}amino)ethyl]morpholin-4-ium thiocyanate
• Formula: C16 H22 N4 O3 S2
• Calculated formula: C16 H22 N4 O3 S2
• SMILES: S=C(NC(=O)c1ccc(OC)cc1)NCC[NH+]1CCOCC1.[S-]C#N
• Title of publication: <i>N</i>-(4-Methoxybenzoyl)-<i>N</i>'-[2-(morpholinium-1-yl)ethyl]thiourea thiocyanate
• Authors of publication: Yusof, M. Sukeri M.; Yamin, Bohari M.
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 8
• Pages of publication: o2433 - o2435
• a: 9.0195 ± 0.0018 Å
• b: 10.402 ± 0.002 Å
• c: 20.289 ± 0.004 Å
• α: 90°
• β: 97.477 ± 0.003°
• γ: 90°
• Cell volume: 1887.3 ± 0.6 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/n 1
• Hall space group symbol: -P 2yn
• Residual factor for all reflections: 0.063
• Residual factor for significantly intense reflections: 0.054
• Weighted residual factors for significantly intense reflections: 0.12
• Weighted residual factors for all reflections included in the refinement: 0.125
• Goodness-of-fit parameter for all reflections included in the refinement: 1.17
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes