Information card for entry 7046453

Structure parameters

• Formula: C15 H12 F3 N3 O3 S
• Calculated formula: C15 H12 F3 N3 O3 S
• Title of publication: Serendipitous discoveries of new coordination modes of the 1,5-regioisomer of 1,2,3-triazoles enroute to the attempted synthesis of a carbon-anchored tri-mesoionic carbene.
• Authors of publication: Suntrup, Lisa; Kleoff, Merlin; Sarkar, Biprajit
• Journal of publication: Dalton transactions (Cambridge, England : 2003)
• Year of publication: 2018
• Journal volume: 47
• Journal issue: 24
• Pages of publication: 7992 - 8002
• a: 5.7679 ± 0.0005 Å
• b: 20.423 ± 0.0016 Å
• c: 13.8248 ± 0.001 Å
• α: 90°
• β: 93.623 ± 0.003°
• γ: 90°
• Cell volume: 1625.3 ± 0.2 ų
• Cell temperature: 100 ± 2 K
• Ambient diffraction temperature: 100 ± 2 K
• Number of distinct elements: 6
• Space group number: 14
• Hermann-Mauguin space group symbol: P 1 21/c 1
• Hall space group symbol: -P 2ybc
• Residual factor for all reflections: 0.0869
• Residual factor for significantly intense reflections: 0.0551
• Weighted residual factors for significantly intense reflections: 0.1105
• Weighted residual factors for all reflections included in the refinement: 0.1221
• Goodness-of-fit parameter for all reflections included in the refinement: 1.026
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: No
• Has Fobs: No