Information card for entry 7243532

Structure parameters

• Formula: C21 H31 Br N3 O6.5 S
• Calculated formula: C21 H24 Br N3 O6.066 S
• Title of publication: Halogen-containing heteroaromatic carbenes of the 1,2,4-triazole series and their transformations
• Authors of publication: Glinyanaya, Nataliya V.; Rayenko, Gennady F.; Korotkikh, Nikolai I.; Rusanov, Eduard B.; Ryabitsky, Alexey B.; Shvaika, Oles P.
• Journal of publication: RSC Advances
• Year of publication: 2021
• Journal volume: 11
• Journal issue: 49
• Pages of publication: 30841 - 30848
• a: 18.9632 ± 0.0007 Å
• b: 18.2169 ± 0.0007 Å
• c: 14.9312 ± 0.0005 Å
• α: 90°
• β: 110.55 ± 0.0011°
• γ: 90°
• Cell volume: 4829.8 ± 0.3 ų
• Cell temperature: 173 ± 2 K
• Ambient diffraction temperature: 173 ± 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: 0.0715
• Residual factor for significantly intense reflections: 0.049
• Weighted residual factors for significantly intense reflections: 0.1391
• Weighted residual factors for all reflections included in the refinement: 0.1591
• Goodness-of-fit parameter for all reflections included in the refinement: 1.046
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No