Information card for entry 2204955

Structure parameters

• Chemical name: (4-Chlorobenzoyl)methyl morpholine-4-carbodithionate
• Formula: C13 H14 Cl N O2 S2
• Calculated formula: C13 H14 Cl N O2 S2
• SMILES: S(C(=S)N1CCOCC1)CC(=O)c1ccc(Cl)cc1
• Title of publication: (4-Chlorobenzoyl)methyl morpholine-4-carbodithionate
• Authors of publication: Liang-Zhong Xu; Wei-Hua Li; Hai-Bin Song; Kai Li; Guan-ping Yu
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2005
• Journal volume: 61
• Journal issue: 1
• Pages of publication: o130 - o131
• a: 18.092 ± 0.005 Å
• b: 9.471 ± 0.002 Å
• c: 8.464 ± 0.002 Å
• α: 90°
• β: 100.127 ± 0.008°
• γ: 90°
• Cell volume: 1427.7 ± 0.6 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• 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: 0.0566
• Residual factor for significantly intense reflections: 0.0348
• Weighted residual factors for significantly intense reflections: 0.0783
• Weighted residual factors for all reflections included in the refinement: 0.0882
• Goodness-of-fit parameter for all reflections included in the refinement: 1.059
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: Yes