Information card for entry 2228724

Structure parameters

• Chemical name: 4-[(3-Benzamidomethyl-6-phenyl-6,7-dihydro-5<i>H</i>-1,2,4- triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-7-yl)carbonyl]-3-phenyl- 1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
• Formula: C27 H21.13 N7 O4.06 S
• Calculated formula: C27 H21.125 N7 O4.0625 S
• Title of publication: 4-[(3-Benzamidomethyl-6-phenyl-6,7-dihydro-5<i>H</i>-1,2,4-triazolo[3,4-<i>b</i>][1,3,4]thiadiazin-7-yl)carbonyl]-3-phenyl-1,2,3-oxadiazol-3-ium-5-olate 0.06-hydrate
• Authors of publication: Fun, Hoong-Kun; Hemamalini, Madhukar; Nithinchandra; Kalluraya, Balakrishna
• Journal of publication: Acta Crystallographica Section E
• Year of publication: 2011
• Journal volume: 67
• Journal issue: 1
• Pages of publication: o128 - o129
• a: 15.6242 ± 0.0019 Å
• b: 18.743 ± 0.0019 Å
• c: 18.9689 ± 0.0019 Å
• α: 111.235 ± 0.002°
• β: 93.97 ± 0.002°
• γ: 101.636 ± 0.002°
• Cell volume: 5009.4 ± 0.9 ų
• Cell temperature: 100 ± 0.1 K
• Ambient diffraction temperature: 100 ± 0.1 K
• Number of distinct elements: 5
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0738
• Residual factor for significantly intense reflections: 0.0461
• Weighted residual factors for significantly intense reflections: 0.1144
• Weighted residual factors for all reflections included in the refinement: 0.141
• Goodness-of-fit parameter for all reflections included in the refinement: 1.036
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: Yes