Information card for entry 7244100

Structure parameters

• Formula: C18 H16 F3 N3 O3 S3
• Calculated formula: C18 H16 F3 N3 O3 S3
• Title of publication: Thiazetidin-2-ylidenes as four membered N-heterocyclic carbenes: theoretical studies and the generation of complexes with N⁺ center.
• Authors of publication: Dubey, Gurudutt; Mahawar, Nutan; Singh, Tejender; Saha, Nirjhar; Sahoo, Subash C.; Bharatam, Prasad V.
• Journal of publication: Physical chemistry chemical physics : PCCP
• Year of publication: 2022
• Journal volume: 24
• Journal issue: 2
• Pages of publication: 629 - 633
• a: 10.4325 ± 0.0002 Å
• b: 11.403 ± 0.0003 Å
• c: 18.4984 ± 0.0004 Å
• α: 107.755 ± 0.002°
• β: 96.663 ± 0.002°
• γ: 92.537 ± 0.002°
• Cell volume: 2074.24 ± 0.09 ų
• Cell temperature: 293 ± 2 K
• Ambient diffraction temperature: 293 ± 2 K
• Number of distinct elements: 6
• Space group number: 2
• Hermann-Mauguin space group symbol: P -1
• Hall space group symbol: -P 1
• Residual factor for all reflections: 0.0832
• Residual factor for significantly intense reflections: 0.0516
• Weighted residual factors for significantly intense reflections: 0.112
• Weighted residual factors for all reflections included in the refinement: 0.1287
• Goodness-of-fit parameter for all reflections included in the refinement: 1.06
• Diffraction radiation wavelength: 0.71073 Å
• Diffraction radiation type: MoKα
• Has coordinates: Yes
• Has disorder: Yes
• Has Fobs: No