Information card for entry 7101133

Structure parameters

• Formula: C14 H12 Cl N3 O S
• Calculated formula: C14 H12 Cl N3 O S
• SMILES: Clc1c2c(c3nsnc(N4CCOCC4)c13)cccc2
• Title of publication: Cyclopentathiadiazines, new heterocyclic materials from cyclic enaminonitriles
• Authors of publication: Sonia Macho; Daniel Miguel; Ana G. Neo; Teresa Rodriguez; Tomas Torroba
• Journal of publication: Chemical Communications
• Year of publication: 2005
• Journal issue: 3
• a: 16.356 ± 0.006 Å
• b: 11.871 ± 0.004 Å
• c: 15.296 ± 0.005 Å
• α: 90°
• β: 114.333 ± 0.007°
• γ: 90°
• Cell volume: 2706 ± 1.7 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 15
• Hermann-Mauguin space group symbol: C 1 2/c 1
• Hall space group symbol: -C 2yc
• Residual factor for all reflections: 0.0834
• Residual factor for significantly intense reflections: 0.0509
• Weighted residual factors for significantly intense reflections: 0.1196
• Weighted residual factors for all reflections included in the refinement: 0.1368
• Goodness-of-fit parameter for all reflections included in the refinement: 1.05
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No