Information card for entry 2012961

Structure parameters

• Chemical name: 2,2-Dimorphorino-2-ethylium-1-dithioate
• Formula: C10 H16 N2 O2 S2
• Calculated formula: C10 H16 N2 O2 S2
• SMILES: C1COCCN1C(C(=S)[S-])=[N+]1CCOCC1
• Title of publication: The stable inner salt 2,2-dimorpholino-2-ethylium-1-dithioate
• Authors of publication: Fujihara, Takashi; Ohba, Takeshi; Nagasawa, Akira; Nakayama, Juzo; Yoza, Kenji
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 2002
• Journal volume: 58
• Journal issue: 9
• Pages of publication: o558 - o559
• a: 14.991 ± 0.001 Å
• b: 10.633 ± 0.001 Å
• c: 15.064 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 2401.2 ± 0.3 ų
• Cell temperature: 100 K
• Ambient diffraction temperature: 100 K
• Number of distinct elements: 5
• Space group number: 61
• Hermann-Mauguin space group symbol: P b c a
• Hall space group symbol: -P 2ac 2ab
• Residual factor for all reflections: 0.0596
• Residual factor for significantly intense reflections: 0.0453
• Weighted residual factors for significantly intense reflections: 0.0972
• Weighted residual factors for all reflections included in the refinement: 0.1032
• Goodness-of-fit parameter for all reflections included in the refinement: 1.092
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes