Information card for entry 2231313

Structure parameters

• Chemical name: Morpholin-4-ium morpholine-4-carbodithioate
• Formula: C9 H18 N2 O2 S2
• Calculated formula: C9 H18 N2 O2 S2
• SMILES: [S-]C(=S)N1CCOCC1.O1CC[NH2+]CC1
• Title of publication: Morpholin-4-ium morpholine-4-carbodithioate
• Authors of publication: Mafud, Ana C.; Sanches, Edgar A.; Gambardella, Maria Teresa
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 8
• Pages of publication: o2008
• a: 7.938 ± 0.005 Å
• b: 18.3232 ± 0.0015 Å
• c: 8.826 ± 0.0005 Å
• α: 90°
• β: 110.021 ± 0.005°
• γ: 90°
• Cell volume: 1206.2 ± 0.8 ų
• Cell temperature: 290 ± 2 K
• Ambient diffraction temperature: 290 ± 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: 0.1272
• Residual factor for significantly intense reflections: 0.0504
• Weighted residual factors for all reflections included in the refinement: 0.1447
• Goodness-of-fit parameter for all reflections included in the refinement: 0.995
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes