Information card for entry 7101134

Structure parameters

• Formula: C10 H8 Cl3 N3 O S
• Calculated formula: C10 H8 Cl3 N3 O S
• SMILES: Clc1c2c(nsnc2c(Cl)c1Cl)N1CCOCC1
• 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: 7.2261 ± 0.001 Å
• b: 8.9133 ± 0.0012 Å
• c: 10.0492 ± 0.0013 Å
• α: 98.589 ± 0.003°
• β: 93.045 ± 0.003°
• γ: 99.426 ± 0.002°
• Cell volume: 629.35 ± 0.15 ų
• Cell temperature: 299 ± 2 K
• Ambient diffraction temperature: 299 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0364
• Residual factor for significantly intense reflections: 0.0335
• Weighted residual factors for significantly intense reflections: 0.0965
• Weighted residual factors for all reflections included in the refinement: 0.0988
• Goodness-of-fit parameter for all reflections included in the refinement: 1.094
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No