Information card for entry 2010089

Structure parameters

• Formula: C22 H14 Cl N5 O4 S
• Calculated formula: C22 H14 Cl N5 O4 S
• Title of publication: A new class of substituted 1,2,4-triazolo-1,3,4-thiadiazepines
• Authors of publication: Thomas, L. M.; Ramasubbu, N.; Bhandary, K. K.; Shirdhara, K.; Holla, B. S.
• Journal of publication: Acta Crystallographica Section C
• Year of publication: 1994
• Journal volume: 50
• Journal issue: 10
• Pages of publication: 1608 - 1612
• a: 15.444 ± 0.005 Å
• b: 12.664 ± 0.001 Å
• c: 10.996 ± 0.001 Å
• α: 90°
• β: 99.61 ± 0.02°
• γ: 90°
• Cell volume: 2120.4 ± 0.7 ų
• Cell temperature: 293 K
• Number of distinct elements: 6
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for significantly intense reflections: 0.044
• Weighted residual factors for significantly intense reflections: 0.052
• Goodness-of-fit parameter for significantly intense reflections: 1.36
• Diffraction radiation wavelength: 1.5418 Å
• Diffraction radiation type: CuKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No