Information card for entry 7111743

Structure parameters

• Formula: C6 H3 N3 O S4
• Calculated formula: C6 H3 N3 O S4
• Title of publication: Thermal conversion of a pyridine-bridged bisdithiazolyl radical to a zwitterionic bisdithiazolopyridone
• Authors of publication: Winter, Stephen M.; Roberts, Ryan J.; Mailman, Aaron; Cvrkalj, Kristina; Assoud, Abdeljalil; Oakley, Richard T.
• Journal of publication: Chemical Communications
• Year of publication: 2010
• Journal volume: 46
• Journal issue: 25
• Pages of publication: 4496 - 4498
• a: 11.1845 ± 0.001 Å
• b: 14.4724 ± 0.0012 Å
• c: 11.3596 ± 0.001 Å
• α: 90°
• β: 90°
• γ: 90°
• Cell volume: 1838.7 ± 0.3 ų
• Cell temperature: 296 ± 2 K
• Ambient diffraction temperature: 296 ± 2 K
• Number of distinct elements: 5
• Space group number: 52
• Hermann-Mauguin space group symbol: P n n a
• Hall space group symbol: -P 2a 2bc
• Residual factor for all reflections: 0.0557
• Residual factor for significantly intense reflections: 0.0375
• Weighted residual factors for significantly intense reflections: 0.0674
• Weighted residual factors for all reflections included in the refinement: 0.0747
• Goodness-of-fit parameter for all reflections included in the refinement: 1.13
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No