Information card for entry 7103426

Structure parameters

• Formula: C11 H10 Cl N3 O S
• Calculated formula: C11 H10 Cl N3 O S
• SMILES: n1s[n+]2ccccc2c1c1ccccn1.O.[Cl-]
• Title of publication: Formation of N-bridgehead 1,2,5-thiadiazolium and selenadiazolium rings through an intramolecular cyclisation reaction.
• Authors of publication: Bacon, Catherine E; Eisler, Dana J; Melen, Rebecca L; Rawson, Jeremy M
• Journal of publication: Chemical communications (Cambridge, England)
• Year of publication: 2008
• Journal issue: 40
• Pages of publication: 4924 - 4926
• a: 24.1059 ± 0.0006 Å
• b: 4.9368 ± 0.0002 Å
• c: 20.7418 ± 0.0006 Å
• α: 90°
• β: 111.024 ± 0.0016°
• γ: 90°
• Cell volume: 2304.07 ± 0.13 ų
• Cell temperature: 180 ± 2 K
• Ambient diffraction temperature: 180 ± 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: 0.0626
• Residual factor for significantly intense reflections: 0.0388
• Weighted residual factors for significantly intense reflections: 0.0794
• Weighted residual factors for all reflections included in the refinement: 0.0884
• Goodness-of-fit parameter for all reflections included in the refinement: 1.021
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No